benzyl N-{[5-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate

• ChemBase ID: 801330
• Molecular Formular: C14H12F3N3O2
• Molecular Mass: 311.2591896
• Monoisotopic Mass: 311.0881613
• SMILES: N(C(=O)OCc1ccccc1)Cc1ncc(cn1)C(F)(F)F
• Canonical SMILES: O=C(OCc1ccccc1)NCc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)11-6-18-12(19-7-11)8-20-13(21)22-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,21)
• InChIKey: HVIMXAUIBQNOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{[5-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate
• IUPAC Traditional name: benzyl N-{[5-(trifluoromethyl)pyrimidin-2-yl]methyl}carbamate
• Synonyms: BENZYL [5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]METHYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 11.624953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.734045
• LogD (pH = 7.4): 2.7340221
• Log P: 2.734046
• Molar Refractivity: 72.3601 cm^3
• Polarizability: 26.766937 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%