1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepane hydrochloride

• ChemBase ID: 22003
• Molecular Formular: C12H15ClF3N3O2
• Molecular Mass: 325.7146096
• Monoisotopic Mass: 325.08048908
• SMILES: Cl.c1(c(ccc(c1)N1CCNCCC1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(F)(F)F)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H14F3N3O2.ClH/c13-12(14,15)10-8-9(2-3-11(10)18(19)20)17-6-1-4-16-5-7-17;/h2-3,8,16H,1,4-7H2;1H
• InChIKey: STNRRNLNJXCZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepane hydrochloride
• Synonyms: 1-[4-Nitro-3-(trifluoromethyl)phenyl]homopiperazine hydrochloride; 1-[4-Nitro-3-(trifluoromethyl)phenyl]-homopiperazine hydrochloride

Database IDs

• MDL Number: MFCD09025926
• PubChem SID: 160985310
• PubChem CID: 44717673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7650357
• LogD (pH = 7.4): 0.23881185
• Log P: 2.4231536
• Molar Refractivity: 69.4058 cm^3
• Polarizability: 24.58071 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-219°C

Safety Information

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