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

• ChemBase ID: 285960
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1(cc(c(c(c1)F)F)F)C(C(=O)O)NC
• Canonical SMILES: CNC(c1cc(F)c(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO2/c1-13-8(9(14)15)4-2-5(10)7(12)6(11)3-4/h2-3,8,13H,1H3,(H,14,15)
• InChIKey: MLMJUJYCLGOHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-2-(3,4,5-trifluorophenyl)acetic acid
• IUPAC Traditional name: (methylamino)(3,4,5-trifluorophenyl)acetic acid
• Synonyms: 2-(methylamino)-2-(3,4,5-trifluorophenyl)acetic acid

Database IDs

• MDL Number: MFCD17284723
• PubChem SID: 180671491
• PubChem CID: 63076106

CALCULATED PROPERTIES

• Acid pKa: 0.49412692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82187325
• LogD (pH = 7.4): -0.8301774
• Log P: -0.8218077
• Molar Refractivity: 45.7851 cm^3
• Polarizability: 17.255676 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): -1.04

Product Information

• Purity: 95%