1-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 265214
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: C(=O)(N1CCCNCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCNCCC1
• InChI: InChI=1S/C13H17FN2O/c14-12-4-1-3-11(9-12)10-13(17)16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2
• InChIKey: LPKKMYJAYBHICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)ethanone
• Synonyms: 1-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD09813907
• PubChem SID: 164321124
• PubChem CID: 20117722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9610509
• LogD (pH = 7.4): -0.32834855
• Log P: 0.91813695
• Molar Refractivity: 64.8184 cm^3
• Polarizability: 24.883492 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%