1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azepane

• ChemBase ID: 48384
• Molecular Formular: C12H14ClF3N2
• Molecular Mass: 278.7011696
• Monoisotopic Mass: 278.0797608
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCCCCC1
• Canonical SMILES: Clc1cc(cnc1N1CCCCCC1)C(F)(F)F
• InChI: InChI=1S/C12H14ClF3N2/c13-10-7-9(12(14,15)16)8-17-11(10)18-5-3-1-2-4-6-18/h7-8H,1-6H2
• InChIKey: LDIHBRQQFFJBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azepane
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azepane
• Synonyms: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azepane; 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-azepane

Database IDs

• MDL Number: MFCD13561841
• PubChem SID: 162053147
• PubChem CID: 49757474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2302675
• LogD (pH = 7.4): 4.234844
• Log P: 4.234903
• Molar Refractivity: 66.1647 cm^3
• Polarizability: 23.969557 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%