3-fluoro-4-(2-methyl-1H-imidazol-1-yl)aniline

• ChemBase ID: 261258
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(c2c(cc(cc2)N)F)c(ncc1)C
• Canonical SMILES: Nc1ccc(c(c1)F)n1ccnc1C
• InChI: InChI=1S/C10H10FN3/c1-7-13-4-5-14(7)10-3-2-8(12)6-9(10)11/h2-6H,12H2,1H3
• InChIKey: FHACCHDMXPSXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(2-methyl-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(2-methylimidazol-1-yl)aniline
• Synonyms: 3-fluoro-4-(2-methyl-1H-imidazol-1-yl)aniline

Database IDs

• MDL Number: MFCD08699589
• PubChem SID: 164317168
• PubChem CID: 21876620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21932521
• LogD (pH = 7.4): 0.76551
• Log P: 0.9
• Molar Refractivity: 63.3639 cm^3
• Polarizability: 19.972427 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%