2,2,2-trifluoroethyl N-(pyrimidin-2-yl)carbamate

• ChemBase ID: 281041
• Molecular Formular: C7H6F3N3O2
• Molecular Mass: 221.1366496
• Monoisotopic Mass: 221.04121111
• SMILES: N(c1ncccn1)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ncccn1)OCC(F)(F)F
• InChI: InChI=1S/C7H6F3N3O2/c8-7(9,10)4-15-6(14)13-5-11-2-1-3-12-5/h1-3H,4H2,(H,11,12,13,14)
• InChIKey: IIHAHGVRMNSDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099784
• PubChem SID: 180666572
• PubChem CID: 39871402

CALCULATED PROPERTIES

• Acid pKa: 13.493987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5406158
• LogD (pH = 7.4): 1.5406189
• Log P: 1.5406193
• Molar Refractivity: 44.605 cm^3
• Polarizability: 15.728 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%