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

• ChemBase ID: 93508
• Molecular Formular: C11H13ClF3N3
• Molecular Mass: 279.6892296
• Monoisotopic Mass: 279.07500977
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N1CCNCCC1
• Canonical SMILES: Clc1cc(cnc1N1CCNCCC1)C(F)(F)F
• InChI: InChI=1S/C11H13ClF3N3/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
• InChIKey: PKKLERQDFWUWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazine 97%; 1-(3-Chloro-5-trifluoromethyl-2-pyridyl)-1,4-diazepane; 1-(3-Chloro-5-trifluoromethyl-2-pyridyl)homopiperazine; 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane; 1-(3-氯-5-三氟甲基-2-吡啶)高哌嗪

Database IDs

• CAS Number: 231953-40-5
• MDL Number: MFCD00238856
• PubChem SID: 162080193
• PubChem CID: 735734

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

• Boiling Point: 128°C; 128°C/1mm
• Hydrophobicity(logP): 2.466

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%; 98%