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

• ChemBase ID: 281150
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: N(C(=O)OCC(F)(F)F)c1nccc(c1)C
• Canonical SMILES: O=C(Nc1nccc(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-6-2-3-13-7(4-6)14-8(15)16-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,14,15)
• InChIKey: ZMVGRNODDNMSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099860
• PubChem SID: 180666681
• PubChem CID: 39871544

CALCULATED PROPERTIES

• Acid pKa: 12.908255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6412835
• LogD (pH = 7.4): 2.675099
• Log P: 2.67555
• Molar Refractivity: 51.1925 cm^3
• Polarizability: 18.176847 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%