2-{[2-(trifluoromethyl)phenyl]formamido}acetic acid

• ChemBase ID: 237135
• Molecular Formular: C10H8F3NO3
• Molecular Mass: 247.1706296
• Monoisotopic Mass: 247.04562778
• SMILES: C(c1c(C(=O)NCC(=O)O)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H8F3NO3/c11-10(12,13)7-4-2-1-3-6(7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
• InChIKey: ICMKIQQGWGHTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[2-(trifluoromethyl)phenyl]formamido}acetic acid
• Synonyms: 2-{[2-(trifluoromethyl)phenyl]formamido}acetic acid

Database IDs

• MDL Number: MFCD09050286
• PubChem SID: 164293045
• PubChem CID: 16777818

CALCULATED PROPERTIES

• Acid pKa: 3.33248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74860233
• LogD (pH = 7.4): -2.015624
• Log P: 1.403394
• Molar Refractivity: 52.0914 cm^3
• Polarizability: 18.818415 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.679

Product Information

• Purity: 95%