3,5-Bis(trifluoromethyl)cinnamic acid

C₁₁H₆F₆O₂CAS 155814-20-3284.16 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₆F₆O₂
Molar mass: 284.16 g/mol
Exact mass: 284.0272 Da
logP: 3.82Crippen 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

155814-20-3

SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)/C=C/C(=O)O

InChIKey

IZKCKOPHMWHBHR-OWOJBTEDSA-N

InChI

InChI=1S/C11H6F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h1-5H,(H,18,19)/b2-1+

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Names and synonyms

1 names

trans-3,5-Bis(trifluoromethyl)cinnamic acid

Work with 3,5-Bis(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

3-(Trifluoromethyl)cinnamic acid779-89-572 % similar (2E)-3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid16642-92-571 % similar 3-[4-(Trifluoromethyl)phenyl]-2-propenoic acid2062-26-271 % similar 3,5-Difluorocinnamic acid147700-58-157 % similar 2-Fluoro-5-(trifluoromethyl)cinnamic acid247113-91-356 % similar 3-(3,4,5-Trifluorophenyl)-2-propenoic acid152152-19-754 % similar p-Phenylenediacrylic acid16323-43-653 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-650 % similar

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

Elsewhere

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