1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane

• ChemBase ID: 95222
• Molecular Formular: C12H14F3N3O2
• Molecular Mass: 289.2536696
• Monoisotopic Mass: 289.10381136
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)N1CCCNCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCNCCC1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2/c13-12(14,15)9-2-3-10(11(8-9)18(19)20)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7H2
• InChIKey: NPWQDZRJYNUBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
• Synonyms: 1-[2-Nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane; 1-[2-Nitro-4-(trifluoromethyl)phenyl]homopiperazine

Database IDs

• CAS Number: 646455-48-3
• MDL Number: MFCD00816865
• PubChem SID: 162081872
• PubChem CID: 2779425

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75700897
• LogD (pH = 7.4): 0.2976189
• Log P: 2.4231536
• Molar Refractivity: 69.4058 cm^3
• Polarizability: 24.582214 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant