2,2,2-trifluoroethyl 6-methyl-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 281155
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: N1(C(=O)OCC(F)(F)F)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)OCC(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c1-9-4-5-11-10(7-9)3-2-6-17(11)12(18)19-8-13(14,15)16/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: VQCGPHJEFCQKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 6-methyl-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: 2,2,2-trifluoroethyl 6-methyl-3,4-dihydroquinoline-1(2H)-carboxylate

Database IDs

• MDL Number: MFCD11099865
• PubChem SID: 180666686
• PubChem CID: 39871553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.647288
• LogD (pH = 7.4): 3.647288
• Log P: 3.647288
• Molar Refractivity: 64.0624 cm^3
• Polarizability: 23.657679 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.483

Product Information

• Purity: 95%