4-fluoro-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 237719
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: n1c(n(c2c1c(F)ccc2)C)N
• Canonical SMILES: Fc1cccc2c1nc(n2C)N
• InChI: InChI=1S/C8H8FN3/c1-12-6-4-2-3-5(9)7(6)11-8(12)10/h2-4H,1H3,(H2,10,11)
• InChIKey: HZIBSZDHRLAIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 4-fluoro-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: 4-fluoro-1-methyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD12149741
• PubChem SID: 164293629
• PubChem CID: 60789590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45404452
• LogD (pH = 7.4): 1.4049962
• Log P: 1.481206
• Molar Refractivity: 44.2553 cm^3
• Polarizability: 17.194397 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%