3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid

• ChemBase ID: 95845
• Molecular Formular: C14H9F3O3
• Molecular Mass: 282.2146696
• Monoisotopic Mass: 282.05037881
• SMILES: o1c(ccc1/C=C/C(=O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O3/c15-14(16,17)10-3-1-2-9(8-10)12-6-4-11(20-12)5-7-13(18)19/h1-8H,(H,18,19)
• InChIKey: OKBNJJZCIKXUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid; (2E)-3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• IUPAC Traditional name: 3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid; (2E)-3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• Synonyms: 3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylic acid; (E)-3-(5-(3-(trifluoromethyl)phenyl)furan-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD09998117
• PubChem SID: 162082494
• PubChem CID: 736688

CALCULATED PROPERTIES

• Acid pKa: 3.7109911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8532197
• LogD (pH = 7.4): 0.340396
• Log P: 3.641408
• Molar Refractivity: 66.4382 cm^3
• Polarizability: 25.089476 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true