4,4,4-trifluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide

• ChemBase ID: 681722
• Molecular Formular: C16H21F3N2O
• Molecular Mass: 314.3459496
• Monoisotopic Mass: 314.16059796
• SMILES: N1(CC(CN(C(=O)CCC(F)(F)F)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-20(15(22)7-9-16(17,18)19)11-13-8-10-21(12-13)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
• InChIKey: SKTGKVCYQCQWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
• Synonyms: 4,4,4-trifluoro-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5763268
• LogD (pH = 7.4): 2.7255676
• Log P: 2.727845
• Molar Refractivity: 80.3383 cm^3
• Polarizability: 29.5932 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.25
• LOG S: -3.41
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6