4-(4-fluorophenyl)-1-methyl-1H-imidazol-5-amine

• ChemBase ID: 265424
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: c1(c(ncn1C)c1ccc(cc1)F)N
• Canonical SMILES: Nc1n(C)cnc1c1ccc(cc1)F
• InChI: InChI=1S/C10H10FN3/c1-14-6-13-9(10(14)12)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3
• InChIKey: YWUPOZBLEYETGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-methyl-1H-imidazol-5-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-3-methylimidazol-4-amine
• Synonyms: 4-(4-fluorophenyl)-1-methyl-1H-imidazol-5-amine

Database IDs

• MDL Number: MFCD15209546
• PubChem SID: 164321334
• PubChem CID: 47002401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5376475
• LogD (pH = 7.4): 1.3233167
• Log P: 1.5145946
• Molar Refractivity: 52.8438 cm^3
• Polarizability: 20.633713 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%