1-(Trifluoromethyl)cyclobutanecarboxylic acid

C₆H₇F₃O₂CAS 277756-45-3168.12 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₆H₇F₃O₂
Molar mass: 168.12 g/mol
Exact mass: 168.0398 Da
logP: 1.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed83% of notifiers
H315 Causes skin irritation14.9% of notifiers
H319 Causes serious eye irritation14.9% of notifiers
H335 May cause respiratory irritation12.8% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

277756-45-3

SMILES

O=C(O)C1(C(F)(F)F)CCC1

InChIKey

HYRCPSRIIWIESW-UHFFFAOYSA-N

InChI

InChI=1S/C6H7F3O2/c7-6(8,9)5(4(10)11)2-1-3-5/h1-3H2,(H,10,11)

Weigh it out

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

Names and synonyms

2 names

Cyclobutanecarboxylic acid, 1-(trifluoromethyl)-
1-(Trifluoromethyl)-1-cyclobutanecarboxylic acid

Work with 1-(Trifluoromethyl)cyclobutanecarboxylic 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

1-(Trifluoromethyl)cyclopropanecarboxylic acid277756-46-483 % similar 1,1-Cyclobutanedicarboxylic acid5445-51-250 % similar 3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-050 % similar 1-Fluoro-cyclopropanecarboxylic acid137081-41-548 % similar Perfluoropropionic acid422-64-048 % similar 1-Hydroxy-cyclobutanecarboxylic acid41248-13-946 % similar 3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propionic Acid662-22-646 % similar 1-Amino-cyclobutanecarboxylic acid22264-16-045 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Ethoxy-1,1,1-trifluoro-3-buten-2-one17129-06-5 Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-4 2,2,2-Trifluoroethyl methacrylate352-87-4 (3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one59938-06-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook