(3S)-N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide

• ChemBase ID: 280248
• Molecular Formular: C13H16F3NO3
• Molecular Mass: 291.2662496
• Monoisotopic Mass: 291.10822804
• SMILES: C([C@@](CC(=O)NCc1ccccc1)(CCO)O)(F)(F)F
• Canonical SMILES: OCC[C@@](C(F)(F)F)(CC(=O)NCc1ccccc1)O
• InChI: InChI=1S/C13H16F3NO3/c14-13(15,16)12(20,6-7-18)8-11(19)17-9-10-4-2-1-3-5-10/h1-5,18,20H,6-9H2,(H,17,19)/t12-/m0/s1
• InChIKey: LVHSQWZZXKEXJV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
• IUPAC Traditional name: (3S)-N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
• Synonyms: (3S)-N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide

Database IDs

• MDL Number: MFCD09702257
• PubChem SID: 180665779
• PubChem CID: 16228894

CALCULATED PROPERTIES

• Acid pKa: 10.939121
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6461137
• LogD (pH = 7.4): 0.64599013
• Log P: 0.6461153
• Molar Refractivity: 66.5444 cm^3
• Polarizability: 25.075983 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%