1-(2-fluoro-4-nitrophenyl)-1,4-diazepane

• ChemBase ID: 21957
• Molecular Formular: C11H14FN3O2
• Molecular Mass: 239.2461632
• Monoisotopic Mass: 239.10700492
• SMILES: c1c(ccc(c1F)N1CCNCCC1)[N+](=O)[O-]
• Canonical SMILES: Fc1cc(ccc1N1CCNCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14FN3O2/c12-10-8-9(15(16)17)2-3-11(10)14-6-1-4-13-5-7-14/h2-3,8,13H,1,4-7H2
• InChIKey: BSSBZGVNKLRQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-nitrophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-fluoro-4-nitrophenyl)-1,4-diazepane
• Synonyms: 1-(2-Fluoro-4-nitrophenyl)homopiperazine

Database IDs

• MDL Number: MFCD08692379
• PubChem SID: 160985264
• PubChem CID: 22291169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4927475
• LogD (pH = 7.4): -0.44163486
• Log P: 1.6880072
• Molar Refractivity: 63.6485 cm^3
• Polarizability: 23.066463 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false