4-{4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95219
• Molecular Formular: C16H17Cl2F3N2O
• Molecular Mass: 381.2201896
• Monoisotopic Mass: 380.06700319
• SMILES: N1(/C=C/C(=O)C(F)(F)F)CCN(Cc2ccc(cc2Cl)Cl)CCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1CCCN(CC1)/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C16H17Cl2F3N2O/c17-13-3-2-12(14(18)10-13)11-23-6-1-5-22(8-9-23)7-4-15(24)16(19,20)21/h2-4,7,10H,1,5-6,8-9,11H2
• InChIKey: SFQZDDIGGMFERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-{4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-[4-(2,4-dichlorobenzyl)-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD00816590
• PubChem SID: 162081869
• PubChem CID: 5709088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1969457
• LogD (pH = 7.4): 4.343391
• Log P: 4.4225783
• Molar Refractivity: 90.6949 cm^3
• Polarizability: 33.616135 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true