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

• ChemBase ID: 48394
• Molecular Formular: C15H12ClF3N2
• Molecular Mass: 312.7173896
• Monoisotopic Mass: 312.06411073
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)c2c(CCC1)cccc2
• Canonical SMILES: Clc1cc(cnc1N1CCCc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C15H12ClF3N2/c16-12-8-11(15(17,18)19)9-20-14(12)21-7-3-5-10-4-1-2-6-13(10)21/h1-2,4,6,8-9H,3,5,7H2
• InChIKey: XXGLCZBJGPOCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3,4-dihydro-2H-quinoline
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD13561848
• PubChem SID: 162053157
• PubChem CID: 53408253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9796968
• LogD (pH = 7.4): 4.9799795
• Log P: 4.979983
• Molar Refractivity: 76.2866 cm^3
• Polarizability: 27.868738 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false