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

• ChemBase ID: 100746
• Molecular Formular: C11H14F3N3
• Molecular Mass: 245.2441696
• Monoisotopic Mass: 245.11398212
• SMILES: N1(c2ncccc2C(F)(F)F)CCNCCC1
• Canonical SMILES: FC(c1cccnc1N1CCNCCC1)(F)F
• InChI: InChI=1S/C11H14F3N3/c12-11(13,14)9-3-1-5-16-10(9)17-7-2-4-15-6-8-17/h1,3,5,15H,2,4,6-8H2
• InChIKey: BMKFDQXBPCCAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-[3-(Trifluoromethyl)pyridin-2-yl]homopiperazine 97%; 1-(6-Trifluoromethyl-2-pyridyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD12756231; MFCD00661817
• PubChem SID: 162087805
• PubChem CID: 2778749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3258852
• LogD (pH = 7.4): -0.25645202
• Log P: 1.8599546
• Molar Refractivity: 60.2377 cm^3
• Polarizability: 21.692158 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/0.2mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3267
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%