4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzaldehyde

• ChemBase ID: 98960
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: n1c(cccc1C(F)(F)F)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)11-2-1-3-12(17-11)19-10-6-4-9(8-18)5-7-10/h1-8H
• InChIKey: ZLTRNOGUEBNJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzaldehyde
• IUPAC Traditional name: 4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}benzaldehyde
• Synonyms: 4-{[6-(Trifluoromethyl)pyridin-2-yl]oxy}benzaldehyde

Database IDs

• PubChem SID: 162105271
• PubChem CID: 28875386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8265193
• LogD (pH = 7.4): 3.8265193
• Log P: 3.8265193
• Molar Refractivity: 62.6411 cm^3
• Polarizability: 22.813175 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant