ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 101671
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1(c(C(F)(F)F)ncnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncnc1C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c1-2-15-7(14)5-3-12-4-13-6(5)8(9,10)11/h3-4H,2H2,1H3
• InChIKey: MXCQFZJBUCRYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 187035-81-0
• MDL Number: MFCD07367356
• PubChem SID: 162088862
• PubChem CID: 22744070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6737189
• LogD (pH = 7.4): 1.6737192
• Log P: 1.6737192
• Molar Refractivity: 45.0979 cm^3
• Polarizability: 16.291077 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%