3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 100564
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: O=C(/C=C/c1cc(c(cc1)C)C(F)(F)F)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H9F3O2/c1-7-2-3-8(4-5-10(15)16)6-9(7)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: NYGYUKFEDBHBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 4-Methyl-3-(trifluoromethyl)cinnamic acid

Database IDs

• MDL Number: MFCD04116034
• PubChem SID: 162086560
• PubChem CID: 5909527

CALCULATED PROPERTIES

• Acid pKa: 4.2224293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2298746
• LogD (pH = 7.4): 0.5092857
• Log P: 3.5273561
• Molar Refractivity: 54.0748 cm^3
• Polarizability: 19.152737 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true