2,2,2-trifluoroethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate

• ChemBase ID: 281076
• Molecular Formular: C9H10F3N3O2
• Molecular Mass: 249.1898096
• Monoisotopic Mass: 249.07251124
• SMILES: c1(NC(=O)OCC(F)(F)F)nc(cc(n1)C)C
• Canonical SMILES: O=C(Nc1nc(C)cc(n1)C)OCC(F)(F)F
• InChI: InChI=1S/C9H10F3N3O2/c1-5-3-6(2)14-7(13-5)15-8(16)17-4-9(10,11)12/h3H,4H2,1-2H3,(H,13,14,15,16)
• InChIKey: JBXKUVLIHRVLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4,6-dimethylpyrimidin-2-ylcarbamate

Database IDs

• MDL Number: MFCD11099818
• PubChem SID: 180666607
• PubChem CID: 39871467

CALCULATED PROPERTIES

• Acid pKa: 13.502504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8031448
• LogD (pH = 7.4): 1.8033565
• Log P: 1.8033595
• Molar Refractivity: 53.788 cm^3
• Polarizability: 19.132622 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%