3-fluoro-N-(1H-imidazol-2-ylmethyl)aniline

• ChemBase ID: 285800
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1c([nH]cc1)CNc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NCc1ncc[nH]1
• InChI: InChI=1S/C10H10FN3/c11-8-2-1-3-9(6-8)14-7-10-12-4-5-13-10/h1-6,14H,7H2,(H,12,13)
• InChIKey: BUNYIPDYQNIIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
• IUPAC Traditional name: 3-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
• Synonyms: 3-fluoro-N-(1H-imidazol-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD14693417
• PubChem SID: 180671331
• PubChem CID: 61557666

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.615664
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6332854
• LogD (pH = 7.4): 1.2427369
• Log P: 1.2678955
• Molar Refractivity: 53.3626 cm^3
• Polarizability: 19.38489 Å^3
• Polar Surface Area: 40.71 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%