2,2,2-trifluoroethyl N-(pyridin-3-ylmethyl)carbamate

• ChemBase ID: 252001
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: C(COC(=O)NCc1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccnc1)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)6-16-8(15)14-5-7-2-1-3-13-4-7/h1-4H,5-6H2,(H,14,15)
• InChIKey: YJZSMWCMUOTQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(pyridin-3-ylmethyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(pyridin-3-ylmethyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl pyridin-3-ylmethylcarbamate

Database IDs

• MDL Number: MFCD07847856
• PubChem SID: 164307911
• PubChem CID: 9106575

CALCULATED PROPERTIES

• Acid pKa: 11.094996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2021143
• LogD (pH = 7.4): 1.2734851
• Log P: 1.2745758
• Molar Refractivity: 48.892 cm^3
• Polarizability: 18.24908 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%