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

• ChemBase ID: 284749
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: c1(nc2c(n1C)ccc(c2)F)N
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C)N
• InChI: InChI=1S/C8H8FN3/c1-12-7-3-2-5(9)4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11)
• InChIKey: XURFLYNSPWZPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-fluoro-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: 5-fluoro-1-methyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11215483
• PubChem SID: 180670280
• PubChem CID: 43661429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08580299
• LogD (pH = 7.4): 0.85300446
• Log P: 1.481206
• Molar Refractivity: 44.2553 cm^3
• Polarizability: 17.188326 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%