4-(Trifluoromethyl)cyclohexanecarboxylic acid

C₈H₁₁F₃O₂CAS 133261-33-3196.17 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₈H₁₁F₃O₂
Molar mass: 196.17 g/mol
Exact mass: 196.0711 Da
logP: 2.44Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed89.1% of notifiers
H312 Harmful in contact with skin89.1% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H332 Harmful if inhaled89.1% of notifiers
H335 May cause respiratory irritation10.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

133261-33-3

SMILES

C1CC(CCC1C(=O)O)C(F)(F)F

InChIKey

LMEAZIIFLVDISW-UHFFFAOYSA-N

InChI

InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

trans-4-(Trifluoromethyl)cyclohexanecarboxylic acid

Work with 4-(Trifluoromethyl)cyclohexanecarboxylic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-(Trifluoromethyl)cyclohexanecarboxylic acid95233-30-0

Similar compounds

1,4-Cyclohexanedicarboxylic acid1076-97-763 % similar Cyclopropanecarboxylic acid1759-53-163 % similar 1,4-Cyclohexanedicarboxylic acid619-81-863 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-963 % similar 4-tert-Butylcyclohexanecarboxylic acid5451-55-860 % similar trans-4-tert-Butylcyclohexanecarboxylic acid943-29-360 % similar Cyclopentanecarboxylic acid3400-45-158 % similar Cyclobutanecarboxylic acid3721-95-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-4 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-7

Elsewhere

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