methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate

• ChemBase ID: 280347
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: n1c(C(=O)OC)nccc1C(F)(F)F
• Canonical SMILES: COC(=O)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-14-6(13)5-11-3-2-4(12-5)7(8,9)10/h2-3H,1H3
• InChIKey: HNXUGQFBBXTRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate
• Synonyms: methyl 4-(trifluoromethyl)pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD09802249
• PubChem SID: 180665878
• PubChem CID: 11579342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6620141
• LogD (pH = 7.4): 1.6620142
• Log P: 1.6620142
• Molar Refractivity: 40.0102 cm^3
• Polarizability: 14.536716 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.167

Product Information

• Purity: 95%