3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}benzaldehyde

• ChemBase ID: 97132
• Molecular Formular: C10H5F3N2O2S
• Molecular Mass: 274.2191096
• Monoisotopic Mass: 274.00238307
• SMILES: s1c(nnc1C(F)(F)F)Oc1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)Oc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2S/c11-10(12,13)8-14-15-9(18-8)17-7-3-1-2-6(4-7)5-16/h1-5H
• InChIKey: TXWBRWIXPIRYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}benzaldehyde
• IUPAC Traditional name: 3-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}benzaldehyde
• Synonyms: 3-{[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}benzaldehyde

Database IDs

• PubChem SID: 162104904
• PubChem CID: 45933639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.900725
• LogD (pH = 7.4): 2.900725
• Log P: 2.900725
• Molar Refractivity: 59.1382 cm^3
• Polarizability: 20.960777 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant