2,2,2-trifluoroethyl N-(5-methylpyridin-2-yl)carbamate

• ChemBase ID: 281082
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: N(C(=O)OCC(F)(F)F)c1ncc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cn1)C)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-6-2-3-7(13-4-6)14-8(15)16-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,14,15)
• InChIKey: BLQZJTUASUHFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-methylpyridin-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 5-methylpyridin-2-ylcarbamate

Database IDs

• MDL Number: MFCD11099827
• PubChem SID: 180666613
• PubChem CID: 39871482

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.003826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.660756
• LogD (pH = 7.4): 2.6753595
• Log P: 2.67555
• Molar Refractivity: 51.1925 cm^3
• Polarizability: 18.177853 Å^3
• Polar Surface Area: 51.22 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%