2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate

• ChemBase ID: 274814
• Molecular Formular: C13H11F3N2O2
• Molecular Mass: 284.2338496
• Monoisotopic Mass: 284.07726226
• SMILES: c1(NC(=O)OCC(F)(F)F)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(Nc1cc(C)nc2c1cccc2)OCC(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2/c1-8-6-11(9-4-2-3-5-10(9)17-8)18-12(19)20-7-13(14,15)16/h2-6H,7H2,1H3,(H,17,18,19)
• InChIKey: GPFOGKFNGTYUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-methylquinolin-4-yl)carbamate

Database IDs

• MDL Number: MFCD11099840
• PubChem SID: 164330724
• PubChem CID: 39871509

CALCULATED PROPERTIES

• Acid pKa: 12.56896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9617198
• LogD (pH = 7.4): 3.072742
• Log P: 3.0743685
• Molar Refractivity: 66.5075 cm^3
• Polarizability: 25.379553 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.465

Product Information

• Purity: 95%