5-fluoro-2-(2-methyl-1H-imidazol-1-yl)aniline

• ChemBase ID: 270878
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(c2c(cc(cc2)F)N)c(ncc1)C
• Canonical SMILES: Fc1ccc(c(c1)N)n1ccnc1C
• InChI: InChI=1S/C10H10FN3/c1-7-13-4-5-14(7)10-3-2-8(11)6-9(10)12/h2-6H,12H2,1H3
• InChIKey: LBBDPBFLKPKIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(2-methyl-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 5-fluoro-2-(2-methylimidazol-1-yl)aniline
• Synonyms: 5-fluoro-2-(2-methyl-1H-imidazol-1-yl)aniline

Database IDs

• MDL Number: MFCD04971021
• PubChem SID: 164326788
• PubChem CID: 19621381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19663724
• LogD (pH = 7.4): 0.7632544
• Log P: 0.9
• Molar Refractivity: 63.3639 cm^3
• Polarizability: 19.969387 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%