1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane hydrochloride

• ChemBase ID: 95129
• Molecular Formular: C11H14Cl2F3N3
• Molecular Mass: 316.1501696
• Monoisotopic Mass: 315.05168748
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N1CCNCCC1.Cl
• Canonical SMILES: Clc1cc(cnc1N1CCNCCC1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H13ClF3N3.ClH/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18;/h6-7,16H,1-5H2;1H
• InChIKey: WXTUGWOZOIEXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane hydrochloride
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazine hydrochloride

Database IDs

• CAS Number: 287114-27-6
• MDL Number: MFCD08704666
• PubChem SID: 162081779
• PubChem CID: 44717395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71494955
• LogD (pH = 7.4): 0.34732386
• Log P: 2.4639993
• Molar Refractivity: 65.0425 cm^3
• Polarizability: 23.688051 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148(dec.)°C

Safety Information

• Storage Warning: Irritant