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

• ChemBase ID: 273741
• Molecular Formular: C9H9FN4O
• Molecular Mass: 208.1923632
• Monoisotopic Mass: 208.07603915
• SMILES: n1n[nH]c(n1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)Cc1nnn[nH]1
• InChI: InChI=1S/C9H9FN4O/c1-15-8-3-2-6(4-7(8)10)5-9-11-13-14-12-9/h2-4H,5H2,1H3,(H,11,12,13,14)
• InChIKey: CFQSXASUIQNGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207464
• PubChem SID: 164329651
• PubChem CID: 43154871

CALCULATED PROPERTIES

• Acid pKa: 4.865832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4901067
• LogD (pH = 7.4): -0.39249417
• Log P: 1.1714709
• Molar Refractivity: 54.1608 cm^3
• Polarizability: 19.03967 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%