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

• ChemBase ID: 100993
• Molecular Formular: C11H14F3N3
• Molecular Mass: 245.2441696
• Monoisotopic Mass: 245.11398212
• SMILES: C(c1cnc(N2CCCNCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCNCCC1)(F)F
• InChI: InChI=1S/C11H14F3N3/c12-11(13,14)9-2-3-10(16-8-9)17-6-1-4-15-5-7-17/h2-3,8,15H,1,4-7H2
• InChIKey: IBMSHQVIAUTKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane; 1-(5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepane; 1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

Database IDs

• CAS Number: 306934-70-3
• MDL Number: MFCD00661783
• PubChem SID: 162087473
• PubChem CID: 2760779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3289744
• LogD (pH = 7.4): -0.29848078
• Log P: 1.8599546
• Molar Refractivity: 60.2377 cm^3
• Polarizability: 21.691433 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%; 97%