2-Fluoro-5-(trifluoromethyl)cinnamic acid

C10H6F4O2CAS 247113-91-3234.15 g/mol

Open in Covalent MOL file
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AlkeneAlkyl halideAryl halideCarboxylic acid

Properties

Molecular formula
C10H6F4O2
Molar mass
234.15 g/mol
Exact mass
234.0304 Da
logP
2.94Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number
247113-91-3
SMILES
C1=CC(=C(C=C1C(F)(F)F)/C=C/C(=O)O)F
InChIKey
AUPRFUNTWIUZEA-DAFODLJHSA-N
InChI
InChI=1S/C10H6F4O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+

Weigh it out

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Work with 2-Fluoro-5-(trifluoromethyl)cinnamic 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

trans-2,5-Difluorocinnamic acid112898-33-667 % similar 3-(5-Bromo-2-fluorophenyl)-2-propenoic acid202865-71-262 % similar (2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid16642-92-560 % similar 3-[4-(Trifluoromethyl)phenyl]prop-2-enoic acid2062-26-260 % similar 2,4,5-Trifluorocinnamic acid247170-17-859 % similar 3-(Trifluoromethyl)cinnamic acid779-89-558 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-457 % similar 3,5-Bis(trifluoromethyl)cinnamic acid155814-20-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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