(3aS,8aS)-4-{[2-(trifluoromethyl)phenyl]methyl}-decahydropyrrolo[3,2-b]azepin-5-one

• ChemBase ID: 61988
• Molecular Formular: C16H19F3N2O
• Molecular Mass: 312.3300696
• Monoisotopic Mass: 312.1449479
• SMILES: N1(Cc2c(C(F)(F)F)cccc2)C(=O)CCC[C@H]2[C@@H]1CCN2
• Canonical SMILES: O=C1CCC[C@H]2[C@@H](N1Cc1ccccc1C(F)(F)F)CCN2
• InChI: InChI=1S/C16H19F3N2O/c17-16(18,19)12-5-2-1-4-11(12)10-21-14-8-9-20-13(14)6-3-7-15(21)22/h1-2,4-5,13-14,20H,3,6-10H2/t13-,14-/m0/s1
• InChIKey: FVBJIQXGRYRITH-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,8aS)-4-{[2-(trifluoromethyl)phenyl]methyl}-decahydropyrrolo[3,2-b]azepin-5-one
• IUPAC Traditional name: (3aS,8aS)-4-{[2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,2-b]azepin-5-one
• Synonyms: (3AS,8aS)-4-(2-Trifluoromethyl-benzyl)-octahydro-pyrrolo[3,2-b]azepin-5-one

Database IDs

• MDL Number: MFCD19691660
• PubChem SID: 162027727
• PubChem CID: 66510115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9020667
• LogD (pH = 7.4): -0.6066179
• Log P: 2.3345225
• Molar Refractivity: 77.3031 cm^3
• Polarizability: 29.229244 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false