2,4,5-Trifluorocinnamic acid

C₉H₅F₃O₂CAS 247170-17-8202.13 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₅F₃O₂
Molar mass: 202.13 g/mol
Exact mass: 202.0242 Da
logP: 2.20Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

247170-17-8

SMILES

C1=C(C(=CC(=C1F)F)F)/C=C/C(=O)O

InChIKey

KFVQEUPEGKJFCW-OWOJBTEDSA-N

InChI

InChI=1S/C9H5F3O2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,(H,13,14)/b2-1+

Weigh it out

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

Work with 2,4,5-Trifluorocinnamic 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 acid112898-33-668 % similar 3-(4-Bromo-2-fluorophenyl)-2-propenoic acid149947-19-362 % similar 3-(5-Bromo-2-fluorophenyl)-2-propenoic acid202865-71-262 % similar 3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-862 % similar (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid312693-55-362 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-462 % similar trans-3,4-Difluorocinnamic acid112897-97-960 % similar 2-Fluoro-5-(trifluoromethyl)cinnamic acid247113-91-359 % similar

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

Same formula

3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-7 3-(2,3,4-Trifluorophenyl)-2-propenoic acid207742-85-6 3-(2,3,5-Trifluorophenyl)-2-propenoic acid237761-79-4

Elsewhere

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