5-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 28323
• Molecular Formular: C9H8F2N4O2
• Molecular Mass: 242.1822264
• Monoisotopic Mass: 242.06153196
• SMILES: n1n[nH]c(n1)c1cc(c(OC(F)F)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(F)F)c1[nH]nnn1
• InChI: InChI=1S/C9H8F2N4O2/c1-16-7-4-5(8-12-14-15-13-8)2-3-6(7)17-9(10)11/h2-4,9H,1H3,(H,12,13,14,15)
• InChIKey: WWIZMOJFJBEXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[4-(Difluoromethoxy)-3-methoxyphenyl]-1H-tetrazole

Database IDs

• MDL Number: MFCD09431205
• PubChem SID: 160991630
• PubChem CID: 4912889

CALCULATED PROPERTIES

• Acid pKa: 4.292643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.776021
• LogD (pH = 7.4): 0.26679492
• Log P: 1.8652216
• Molar Refractivity: 66.3555 cm^3
• Polarizability: 20.365128 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false