3,3,3-Trifluoro-2,2-dimethylpropanoic acid

C₅H₇F₃O₂CAS 889940-13-0156.10 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₇F₃O₂
Molar mass: 156.10 g/mol
Exact mass: 156.0398 Da
logP: 1.66Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage18.8% of notifiers
H315 Causes skin irritation81.2% of notifiers
H319 Causes serious eye irritation81.2% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

889940-13-0

SMILES

CC(C)(C(=O)O)C(F)(F)F

InChIKey

VMFSJVUPIXOCFO-UHFFFAOYSA-N

InChI

InChI=1S/C5H7F3O2/c1-4(2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Propanoic acid, 3,3,3-trifluoro-2,2-dimethyl-
3,3,3-Trifluoro-2,2-dimethylpropionic acid

Work with 3,3,3-Trifluoro-2,2-dimethylpropanoic 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

2,2-Bis(trifluoromethyl)propionic acid45048-36-060 % similar 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid114715-77-456 % similar (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid24435-45-856 % similar 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid374-35-656 % similar (R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid44864-47-356 % similar 2,2-Difluoropropanoic acid373-96-652 % similar Perfluoropropionic acid422-64-052 % similar 2-Fluoroisobutyric acid63812-15-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4,4-Trifluoro-3-methylbutanoic acid348-75-4 Ethyl 3,3,3-trifluoropropionate352-23-8 Isopropyl trifluoroacetate400-38-4 4,4,4-Trifluoro-2-methylbutanoic acid99783-23-0

Elsewhere

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