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

• ChemBase ID: 254982
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C(=O)(N1CCCNCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C12H15FN2O/c13-11-4-2-10(3-5-11)12(16)15-8-1-6-14-7-9-15/h2-5,14H,1,6-9H2
• InChIKey: QKGMEMWFVHNYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorobenzoyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzoyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD05879196
• PubChem SID: 164310892
• PubChem CID: 16774148

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: 64 - 66°C
• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%