(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 809124
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: [C@H](C(=O)O)(c1ccc(cc1)C(F)(F)F)N
• Canonical SMILES: N[C@H](c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m1/s1
• InChIKey: FANMQHUKZBBELZ-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: (R)-amino[4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: (2R)-2-AMINO-2-[4-(TRIFLUOROMETHYL)PHENYL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5824695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5955604
• LogD (pH = 7.4): -0.61128527
• Log P: -0.59551436
• Molar Refractivity: 46.335 cm^3
• Polarizability: 17.340616 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%