ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 93907
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: n1c(ncc(c1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c1-2-15-6(14)5-3-12-7(13-4-5)8(9,10)11/h3-4H,2H2,1H3
• InChIKey: LRUCUGOOQHJEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-2-(trifluoromethyl)pyrimidine; Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 304693-64-9
• PubChem SID: 162080562
• PubChem CID: 21936133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0246851
• LogD (pH = 7.4): 2.0246851
• Log P: 2.0246851
• Molar Refractivity: 45.1308 cm^3
• Polarizability: 16.293964 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%