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100007 67 8 | Cheminformatics

Chemical : 3-Fluoro-2-(fluoromethyl)-2-methylpropanoyl chloride

Casrn : 100007-67-8

MolName : 3-Fluoro-2-(fluoromethyl)-2-methylpropanoyl chloride

MolecularFormula : C5H7OClF2

Smiles : CC(CF)(CF)C(Cl)=O

InChI : InChI=1S/C5H7ClF2O/c1-5(2-7,3-8)4(6)9/h2-3H2,1H3

InChIK : RETAOTRQACSYQO-UHFFFAOYSA-N

CanonicalSyTyLFy : 4f2c6c46628abbad

TotalMolweight : 156.559

Molweight : 156.559

MonoisotopicMass : 156.015348

CLogP : 0.8701

CLogS : -1.292

H Acceptors : 1

TotalSurfaceArea : 109.56

Relative PSA : 0.11902

PolarSurfaceArea : 17.07

Druglikeness : -12.702

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : acyl-halogenide type

Shape Index : 0.55556

Molecula Flexibility : 0.86621

Molecular Complexity : 0.54931

Fragments : 1

Non HAtoms : 9

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-40-3nonenonehighC8H12108.183-9.1684
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-50-5nonenonehighC7H10O110.155-9.6048
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100005-12-7nonenonelowC11H10NCl191.662.2675
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100033-28-1lownonehighC6H9N7179.186-2.3035
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-09-4nonenonenoneC8H8O3152.149-1.597
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-13-0nonenonelowC8H7NO2149.149-10.212
100-68-5nonenonenoneC7H8S124.207-1.735
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-45-8nonenonehighC7H9N107.155-10.018
10-00-4nonenonenoneC28H34O8498.57-4.8409
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-61-8highnonenoneC7H9N107.155-0.23765
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000-57-3highnonelowC6H16SSn238.969-7.4261
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-71-0nonenonenoneC7H9N107.155-2.2725
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-02-7nonenonenoneC6H5NO3139.11-7.5665