4-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}benzaldehyde

• ChemBase ID: 100441
• Molecular Formular: C12H7F3N2O2
• Molecular Mass: 268.1913896
• Monoisotopic Mass: 268.04596213
• SMILES: n1c(nc(cc1)C(F)(F)F)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H7F3N2O2/c13-12(14,15)10-5-6-16-11(17-10)19-9-3-1-8(7-18)2-4-9/h1-7H
• InChIKey: NOZFDDXUNDCJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}benzaldehyde
• IUPAC Traditional name: 4-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}benzaldehyde
• Synonyms: 4-{[4-(Trifluoromethyl)pyrimidin-2-yl]oxy}benzaldehyde 95%

Database IDs

• MDL Number: MFCD03618414
• PubChem SID: 162086309
• PubChem CID: 18526408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2050095
• LogD (pH = 7.4): 3.2050097
• Log P: 3.2050097
• Molar Refractivity: 61.0948 cm^3
• Polarizability: 22.021738 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic