1,1,1-trifluoro-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}but-3-en-2-one

• ChemBase ID: 95220
• Molecular Formular: C16H18F4N2O
• Molecular Mass: 330.3205328
• Monoisotopic Mass: 330.13552609
• SMILES: N1(/C=C/C(=O)C(F)(F)F)CCN(Cc2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C16H18F4N2O/c17-14-4-2-13(3-5-14)12-22-8-1-7-21(10-11-22)9-6-15(23)16(18,19)20/h2-6,9H,1,7-8,10-12H2
• InChIKey: FBWVZRNPIPLHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}but-3-en-2-one
• Synonyms: 1,1,1-trifluoro-4-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]but-3-en-2-one

Database IDs

• MDL Number: MFCD00816591
• PubChem SID: 162081870
• PubChem CID: 5709089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.104503
• LogD (pH = 7.4): 2.8294392
• Log P: 3.3571908
• Molar Refractivity: 81.3017 cm^3
• Polarizability: 29.494726 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true