2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid

• ChemBase ID: 274076
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(C(NCC(=O)O)c1ccccc1)(F)(F)F
• Canonical SMILES: OC(=O)CNC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)9(14-6-8(15)16)7-4-2-1-3-5-7/h1-5,9,14H,6H2,(H,15,16)
• InChIKey: BSYFZKSBWDMHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
• IUPAC Traditional name: [(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
• Synonyms: 2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD19686222
• PubChem SID: 164329986
• PubChem CID: 54593024

CALCULATED PROPERTIES

• Acid pKa: 4.183851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5536597
• LogD (pH = 7.4): -1.1076759
• Log P: 1.7680305
• Molar Refractivity: 50.5109 cm^3
• Polarizability: 19.1469 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -1.283

Product Information

• Purity: 95%