6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid

• ChemBase ID: 281202
• Molecular Formular: C14H17F3N2O3
• Molecular Mass: 318.2915896
• Monoisotopic Mass: 318.11912707
• SMILES: C(C(CCC(NC(=O)c1ccccc1)C(=O)O)NC)(F)(F)F
• Canonical SMILES: CNC(C(F)(F)F)CCC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H17F3N2O3/c1-18-11(14(15,16)17)8-7-10(13(21)22)19-12(20)9-5-3-2-4-6-9/h2-6,10-11,18H,7-8H2,1H3,(H,19,20)(H,21,22)
• InChIKey: NBNAWRGNXIPJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid
• IUPAC Traditional name: 6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid
• Synonyms: 2-(benzoylamino)-6,6,6-trifluoro-5-(methylamino)hexanoic acid

Database IDs

• MDL Number: MFCD09702246
• PubChem SID: 180666733
• PubChem CID: 16228887

CALCULATED PROPERTIES

• Acid pKa: 3.650704
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.02345319
• LogD (pH = 7.4): -1.3349917
• Log P: 0.20869802
• Molar Refractivity: 73.2177 cm^3
• Polarizability: 27.51731 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.417

Product Information

• Purity: 95%