2,2,2-trifluoroethyl N-(3-methylpyridin-2-yl)carbamate

• ChemBase ID: 263785
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: N(c1ncccc1C)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ncccc1C)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-6-3-2-4-13-7(6)14-8(15)16-5-9(10,11)12/h2-4H,5H2,1H3,(H,13,14,15)
• InChIKey: RJCXRXWZWCLTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-methylpyridin-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(3-methylpyridin-2-yl)carbamate

Database IDs

• MDL Number: MFCD11099791
• PubChem SID: 164319695
• PubChem CID: 39871416

CALCULATED PROPERTIES

• Acid pKa: 12.963868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6573212
• LogD (pH = 7.4): 2.6753142
• Log P: 2.67555
• Molar Refractivity: 51.1925 cm^3
• Polarizability: 18.178648 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%