4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoic acid

• ChemBase ID: 806869
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1(C(=O)O)ccc(cc1)[C@@H](C(F)(F)F)N
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1
• InChIKey: XRHBXDPKZDBKBX-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoic acid
• IUPAC Traditional name: 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoic acid
• Synonyms: 4-((1S)-1-AMINO-2,2,2-TRIFLUOROETHYL)BENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8706105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25009343
• LogD (pH = 7.4): -1.3424265
• Log P: 0.6648739
• Molar Refractivity: 46.9079 cm^3
• Polarizability: 17.329836 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%