2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 813501
• Molecular Formular: C10H7F6NO2
• Molecular Mass: 287.1584992
• Monoisotopic Mass: 287.03809779
• SMILES: C(C(=O)O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
• Canonical SMILES: NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H7F6NO2/c11-9(12,13)5-1-4(7(17)8(18)19)2-6(3-5)10(14,15)16/h1-3,7H,17H2,(H,18,19)
• InChIKey: FWUOHOICLUKXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: amino[3,5-bis(trifluoromethyl)phenyl]acetic acid
• Synonyms: AMINO-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 261762-33-8

CALCULATED PROPERTIES

• Acid pKa: 0.8808841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2818928
• LogD (pH = 7.4): 0.25916243
• Log P: 0.28207827
• Molar Refractivity: 52.3087 cm^3
• Polarizability: 19.004591 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%