5-(trifluoromethyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 275403
• Molecular Formular: C6H13Cl2F3N2
• Molecular Mass: 241.0820296
• Monoisotopic Mass: 240.04078845
• SMILES: C(C1NCCNCC1)(F)(F)F.Cl.Cl
• Canonical SMILES: FC(C1NCCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C6H11F3N2.2ClH/c7-6(8,9)5-1-2-10-3-4-11-5;;/h5,10-11H,1-4H2;2*1H
• InChIKey: LQZPYRHJKZUEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 5-(trifluoromethyl)-1,4-diazepane dihydrochloride
• Synonyms: 5-(trifluoromethyl)-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD18917346
• PubChem SID: 164331313
• PubChem CID: 54593663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8725443
• LogD (pH = 7.4): -2.153012
• Log P: 0.34601623
• Molar Refractivity: 35.4345 cm^3
• Polarizability: 13.508912 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.232

Product Information

• Purity: 95%