1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 308151
• Molecular Formular: C7H11F3N2O
• Molecular Mass: 196.1702496
• Monoisotopic Mass: 196.08234764
• SMILES: C(=O)(C(F)(F)F)N1CCCNCC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C7H11F3N2O/c8-7(9,10)6(13)12-4-1-2-11-3-5-12/h11H,1-5H2
• InChIKey: YYHQTRXNMLTEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(trifluoroacetyl)-1,4-diazepane

Database IDs

• CAS Number: 1177329-26-8
• MDL Number: MFCD11053923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8056376
• LogD (pH = 7.4): -1.1728529
• Log P: 0.073423825
• Molar Refractivity: 40.8903 cm^3
• Polarizability: 15.172103 Å^3
• Polar Surface Area: 32.34 Å^2