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

• ChemBase ID: 48392
• Molecular Formular: C15H12ClF3N2
• Molecular Mass: 312.7173896
• Monoisotopic Mass: 312.06411073
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1cc(cnc1N1CCc2c(C1)cccc2)C(F)(F)F
• InChI: InChI=1S/C15H12ClF3N2/c16-13-7-12(15(17,18)19)8-20-14(13)21-6-5-10-3-1-2-4-11(10)9-21/h1-4,7-8H,5-6,9H2
• InChIKey: YUKKQLSTIWQAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00231423
• PubChem SID: 162053155
• PubChem CID: 1479265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.700191
• LogD (pH = 7.4): 4.704277
• Log P: 4.7043295
• Molar Refractivity: 77.3439 cm^3
• Polarizability: 27.867285 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