1-(2,2-difluoroethyl)-1,4-diazepane hydrochloride

• ChemBase ID: 245367
• Molecular Formular: C7H15ClF2N2
• Molecular Mass: 200.6572064
• Monoisotopic Mass: 200.08918261
• SMILES: N1(CC(F)F)CCCNCC1.Cl
• Canonical SMILES: FC(CN1CCNCCC1)F.Cl
• InChI: InChI=1S/C7H14F2N2.ClH/c8-7(9)6-11-4-1-2-10-3-5-11;/h7,10H,1-6H2;1H
• InChIKey: HIJIVTPOWBMOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoroethyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(2,2-difluoroethyl)-1,4-diazepane hydrochloride
• Synonyms: 1-(2,2-difluoroethyl)-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD23144050
• PubChem SID: 164301277
• PubChem CID: 71757699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0648892
• LogD (pH = 7.4): -2.3310647
• Log P: 0.1805366
• Molar Refractivity: 40.1693 cm^3
• Polarizability: 15.423848 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%