5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 259513
• Molecular Formular: C14H8F4O2
• Molecular Mass: 284.2057328
• Monoisotopic Mass: 284.04604238
• SMILES: c1(c(c2cc(C(F)(F)F)ccc2)ccc(c1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F4O2/c15-10-4-5-11(12(7-10)13(19)20)8-2-1-3-9(6-8)14(16,17)18/h1-7H,(H,19,20)
• InChIKey: WRUQSRMFAFFBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 5-fluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid

Database IDs

• MDL Number: MFCD09042206
• PubChem SID: 164315423
• PubChem CID: 16768562

CALCULATED PROPERTIES

• Acid pKa: 3.3504827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1637592
• LogD (pH = 7.4): 0.883696
• Log P: 4.2986045
• Molar Refractivity: 64.6405 cm^3
• Polarizability: 24.394102 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.02

Product Information

• Purity: 95%