6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 256757
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: C(Oc1cc2c(NCCC2)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc2c(c1)CCCN2)(F)F
• InChI: InChI=1S/C10H10F3NO/c11-10(12,13)15-8-3-4-9-7(6-8)2-1-5-14-9/h3-4,6,14H,1-2,5H2
• InChIKey: LCGAVGPJGRKTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-(trifluoromethoxy)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09742517
• PubChem SID: 164312667
• PubChem CID: 10878584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0225508
• LogD (pH = 7.4): 3.355152
• Log P: 3.3615928
• Molar Refractivity: 47.2327 cm^3
• Polarizability: 18.07362 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.397

Product Information

• Purity: 95%