trans-2,6-Difluorocinnamic acid

C₉H₆F₂O₂CAS 102082-89-3184.14 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₆F₂O₂
Molar mass: 184.14 g/mol
Exact mass: 184.0336 Da
logP: 2.06Crippen 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

102082-89-3

SMILES

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

InChIKey

JMUOYANNVIFGFN-SNAWJCMRSA-N

InChI

InChI=1S/C9H6F2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+

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Names and synonyms

1 names

2,6-Difluorocinnamic acid

Work with trans-2,6-Difluorocinnamic 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-(2-Fluorophenyl)-2-propenoic acid451-69-467 % similar 3-(2,6-Dichlorophenyl)-2-propenoic acid5345-89-161 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-657 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-857 % similar 3-(2,3,4,5,6-Pentafluorophenyl)-2-propenoic acid719-60-856 % similar 3-(2,3,4-Trifluorophenyl)-2-propenoic acid207742-85-654 % similar 3-(4-Chloro-2-fluorophenyl)-2-propenoic acid202982-65-854 % similar (2E)-3-(4-Chloro-2-fluorophenyl)-2-propenoic acid312693-55-354 % similar

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

Same formula

trans-3,4-Difluorocinnamic acid112897-97-9 trans-2,5-Difluorocinnamic acid112898-33-6 3-(2,3-Difluorophenyl)-2-propenoic acid207981-48-4

Elsewhere

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