1-(2,4-difluorobenzoyl)-1,4-diazepane

• ChemBase ID: 275078
• Molecular Formular: C12H14F2N2O
• Molecular Mass: 240.2491664
• Monoisotopic Mass: 240.10741952
• SMILES: c1(C(=O)N2CCCNCC2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCNCCC1
• InChI: InChI=1S/C12H14F2N2O/c13-9-2-3-10(11(14)8-9)12(17)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2
• InChIKey: IFNULIFLCMMIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorobenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,4-difluorobenzoyl)-1,4-diazepane
• Synonyms: 1-[(2,4-difluorophenyl)carbonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD09043216
• PubChem SID: 164330988
• PubChem CID: 16770924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7982324
• LogD (pH = 7.4): -0.16534667
• Log P: 1.0806735
• Molar Refractivity: 60.9834 cm^3
• Polarizability: 22.585037 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%