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

• ChemBase ID: 100156
• Molecular Formular: C17H22F3N3O4
• Molecular Mass: 389.3694896
• Monoisotopic Mass: 389.15624086
• SMILES: N1(CCN(c2ccc(cc2[N+](=O)[O-])C(F)(F)F)CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(24)22-8-4-7-21(9-10-22)13-6-5-12(17(18,19)20)11-14(13)23(25)26/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: BJFXAYXIJMFMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate
• Synonyms: tert-Butyl 4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]homopiperazine; 4-[2-Nitro-4-(trifluoromethyl)phenyl]homopiperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 306934-72-5
• MDL Number: MFCD00729028
• PubChem SID: 162086278
• PubChem CID: 2773432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7063398
• LogD (pH = 7.4): 3.7063468
• Log P: 3.7063468
• Molar Refractivity: 94.4009 cm^3
• Polarizability: 34.208324 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-73°C

Safety Information

• Storage Warning: Irritant