7-(trifluoromethyl)-1,4-diazepan-5-one

• ChemBase ID: 259231
• Molecular Formular: C6H9F3N2O
• Molecular Mass: 182.1436696
• Monoisotopic Mass: 182.06669758
• SMILES: C(C1CC(=O)NCCN1)(F)(F)F
• Canonical SMILES: FC(C1NCCNC(=O)C1)(F)F
• InChI: InChI=1S/C6H9F3N2O/c7-6(8,9)4-3-5(12)11-2-1-10-4/h4,10H,1-3H2,(H,11,12)
• InChIKey: QVMCGMZBBZFDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 7-(trifluoromethyl)-1,4-diazepan-5-one
• Synonyms: 7-(trifluoromethyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD11858217
• PubChem SID: 164315141
• PubChem CID: 45791404

CALCULATED PROPERTIES

• Acid pKa: 11.247753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.22043009
• LogD (pH = 7.4): -0.2178989
• Log P: -0.21781062
• Molar Refractivity: 35.3476 cm^3
• Polarizability: 13.401444 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%