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

• ChemBase ID: 281153
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: N1(C(=O)OCC(F)(F)F)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)OCC(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)8-18-11(17)16-7-3-5-9-4-1-2-6-10(9)16/h1-2,4,6H,3,5,7-8H2
• InChIKey: SINLVYLRGYTDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099863
• PubChem SID: 180666684
• PubChem CID: 39871549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1338668
• LogD (pH = 7.4): 3.1338668
• Log P: 3.1338668
• Molar Refractivity: 59.0212 cm^3
• Polarizability: 21.924038 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%