1-(3-fluorobenzoyl)-1,4-diazepane

• ChemBase ID: 255022
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C(=O)(N1CCCNCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C12H15FN2O/c13-11-4-1-3-10(9-11)12(16)15-7-2-5-14-6-8-15/h1,3-4,9,14H,2,5-8H2
• InChIKey: KRKTYJDNTSZEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-fluorobenzoyl)-1,4-diazepane
• Synonyms: 1-(3-fluorobenzoyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09043044
• PubChem SID: 164310932
• PubChem CID: 16770756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9409349
• LogD (pH = 7.4): -0.3080491
• Log P: 0.93797153
• Molar Refractivity: 60.767 cm^3
• Polarizability: 22.83771 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%