2-amino-2-(3,4,5-trifluorophenyl)acetic acid

• ChemBase ID: 8122
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(N)(c1cc(c(c(c1)F)F)F)C(=O)O
• Canonical SMILES: NC(c1cc(F)c(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C8H6F3NO2/c9-4-1-3(7(12)8(13)14)2-5(10)6(4)11/h1-2,7H,12H2,(H,13,14)
• InChIKey: SKPOIZISALNBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4,5-trifluorophenyl)acetic acid
• IUPAC Traditional name: amino(3,4,5-trifluorophenyl)acetic acid
• Synonyms: 3,4,5-Trifluoro-DL-phenylglycine

Database IDs

• CAS Number: 261952-27-6
• MDL Number: MFCD01631415
• PubChem SID: 160971429
• PubChem CID: 2777965

CALCULATED PROPERTIES

• Acid pKa: 0.7197447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0458096
• LogD (pH = 7.4): -1.0760436
• Log P: -1.0455483
• Molar Refractivity: 41.0105 cm^3
• Polarizability: 15.475353 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false