1-(4-fluorobenzoyl)-1,4-diazepane hydrochloride

• ChemBase ID: 272673
• Molecular Formular: C12H16ClFN2O
• Molecular Mass: 258.7196432
• Monoisotopic Mass: 258.09351904
• SMILES: C(=O)(N1CCCNCC1)c1ccc(cc1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H15FN2O.ClH/c13-11-4-2-10(3-5-11)12(16)15-8-1-6-14-7-9-15;/h2-5,14H,1,6-9H2;1H
• InChIKey: XUDCQKICDREHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzoyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(4-fluorobenzoyl)-1,4-diazepane hydrochloride
• Synonyms: 1-[(4-fluorophenyl)carbonyl]-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD18380739
• PubChem SID: 164328583
• PubChem CID: 50988614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.940935
• LogD (pH = 7.4): -0.3080491
• Log P: 0.93797153
• Molar Refractivity: 60.767 cm^3
• Polarizability: 22.837011 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%