4-fluoro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 268615
• Molecular Formular: C8H8FN5
• Molecular Mass: 193.1810232
• Monoisotopic Mass: 193.0763735
• SMILES: n1(nnnc1C)c1cc(N)ccc1F
• Canonical SMILES: Nc1ccc(c(c1)n1nnnc1C)F
• InChI: InChI=1S/C8H8FN5/c1-5-11-12-13-14(5)8-4-6(10)2-3-7(8)9/h2-4H,10H2,1H3
• InChIKey: FWEKNWHWVBFMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 4-fluoro-3-(5-methyl-1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 4-fluoro-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD12091825
• PubChem SID: 164324525
• PubChem CID: 43617272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44026747
• LogD (pH = 7.4): 0.44741893
• Log P: 0.44751087
• Molar Refractivity: 52.3504 cm^3
• Polarizability: 18.286987 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%