2-(trifluoromethyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 287674
• Molecular Formular: C6H3F3N2O
• Molecular Mass: 176.0960296
• Monoisotopic Mass: 176.01974739
• SMILES: FC(F)(F)c1ncc(C=O)cn1
• Canonical SMILES: O=Cc1cnc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O/c7-6(8,9)5-10-1-4(3-12)2-11-5/h1-3H
• InChIKey: GAUDQBASERVUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(Trifluoromethyl)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 304693-66-1
• PubChem SID: 180673205
• PubChem CID: 17750941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3271971
• LogD (pH = 7.4): 1.3271971
• Log P: 1.3271971
• Molar Refractivity: 34.9409 cm^3
• Polarizability: 11.972651 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%