chempirical

2-Methyl-3,4,6-trifluoro benzoic acid

C8H5F3O2CAS 119916-22-2190.12 g/mol

Open in Covalent MOL file
FFFOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H5F3O2
Molar mass
190.12 g/mol
Exact mass
190.0242 Da
logP
2.11Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
119916-22-2
SMILES
CC1=C(C(=CC(=C1F)F)F)C(=O)O
InChIKey
ZWSKKNZVRSHNGN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c1-3-6(8(12)13)4(9)2-5(10)7(3)11/h2H,1H3,(H,12,13)

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Names and synonyms

1 names
  • 2-Methyl-3,4,6-trifluorobenzoic acid

Work with 2-Methyl-3,4,6-trifluoro benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3,5,6-Tetrafluorobenzoic acid652-18-668 % similar 1,2,4,5-Tetrafluoro-3-methylbenzene5230-78-453 % similar 3,4,5-Trifluorobenzoic acid121602-93-553 % similar 2,4,6-Trifluorobenzoic acid28314-80-953 % similar 2,4-Difluoro-3-methylbenzoic acid112857-68-853 % similar 2,3,6-Trifluorobenzoic acid2358-29-451 % similar 2,3,4,5-Tetrafluorobenzoic acid1201-31-650 % similar 2,6-Difluoro-4-methoxybenzoic acid123843-65-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,4,5-Trifluoro-3-methylbenzoic acid112822-85-2 2,3,6-Trifluorophenylacetic acid114152-23-7 2,3,5-Trifluorophenylacetic acid132992-28-0 2,4,6-Trifluorobenzeneacetic acid209991-63-9 (2,4,5-Trifluorophenyl)acetic acid209995-38-0 2-(Trifluoromethyl)benzoic acid433-97-6 3-(Trifluoromethyl)benzoic acid454-92-2 4-(Trifluoromethyl)benzoic acid455-24-3

Elsewhere

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