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

• ChemBase ID: 261317
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: n1(c2c(cc(cc2)N)F)cncc1
• Canonical SMILES: Nc1ccc(c(c1)F)n1cncc1
• InChI: InChI=1S/C9H8FN3/c10-8-5-7(11)1-2-9(8)13-4-3-12-6-13/h1-6H,11H2
• InChIKey: FWEVZRRTTOEITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08699588
• PubChem SID: 164317227
• PubChem CID: 10374976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.040854223
• LogD (pH = 7.4): 0.5806932
• Log P: 0.6172
• Molar Refractivity: 58.9232 cm^3
• Polarizability: 18.210909 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%