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

• ChemBase ID: 22072
• Molecular Formular: C11H15ClFN3O2
• Molecular Mass: 275.7071032
• Monoisotopic Mass: 275.08368264
• SMILES: Cl.c1c(cc(c(c1)N1CCCNCC1)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])N1CCNCCC1.Cl
• InChI: InChI=1S/C11H14FN3O2.ClH/c12-9-2-3-10(11(8-9)15(16)17)14-6-1-4-13-5-7-14;/h2-3,8,13H,1,4-7H2;1H
• InChIKey: RUTLMXMDQPYARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692456
• PubChem SID: 160985379
• PubChem CID: 44717458

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.492993
• LogD (pH = 7.4): -0.44334757
• Log P: 1.6880072
• Molar Refractivity: 63.6485 cm^3
• Polarizability: 23.068146 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-181°C

Safety Information

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