2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 71352
• Molecular Formular: C11H7F3N2O
• Molecular Mass: 240.1812896
• Monoisotopic Mass: 240.05104751
• SMILES: [nH]1c(nccc1=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1ccnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)8-3-1-2-7(6-8)10-15-5-4-9(17)16-10/h1-6H,(H,15,16,17)
• InChIKey: LZFFMRSTLMMQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 2-[3-(Trifluoromethyl)phenyl]-3,4-dihydropyrimidin-4-one

Database IDs

• CAS Number: 125903-84-6
• MDL Number: MFCD12107651
• PubChem SID: 162036942
• PubChem CID: 14685602

CALCULATED PROPERTIES

• Acid pKa: 10.637559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2229342
• LogD (pH = 7.4): 2.2227163
• Log P: 2.222939
• Molar Refractivity: 55.9939 cm^3
• Polarizability: 19.845928 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%