1-(2,2,2-trifluoroethyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 256145
• Molecular Formular: C7H15Cl2F3N2
• Molecular Mass: 255.1086096
• Monoisotopic Mass: 254.05643851
• SMILES: C(CN1CCCNCC1)(F)(F)F.Cl.Cl
• Canonical SMILES: FC(CN1CCNCCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C7H13F3N2.2ClH/c8-7(9,10)6-12-4-1-2-11-3-5-12;;/h11H,1-6H2;2*1H
• InChIKey: XVAAALBCAORXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)-1,4-diazepane dihydrochloride
• Synonyms: 1-(2,2,2-trifluoroethyl)-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD10686778
• PubChem SID: 164312055
• PubChem CID: 43810616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5493746
• LogD (pH = 7.4): -1.8417327
• Log P: 0.6692971
• Molar Refractivity: 41.059 cm^3
• Polarizability: 15.298179 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%