4-[5-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-2-methylaniline

• ChemBase ID: 278463
• Molecular Formular: C17H18FN3
• Molecular Mass: 283.3433232
• Monoisotopic Mass: 283.14847581
• SMILES: c1(n(c2c(n1)cc(cc2)F)C(C)C)c1cc(c(cc1)N)C
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C(C)C)c1ccc(c(c1)C)N
• InChI: InChI=1S/C17H18FN3/c1-10(2)21-16-7-5-13(18)9-15(16)20-17(21)12-4-6-14(19)11(3)8-12/h4-10H,19H2,1-3H3
• InChIKey: OERNJSKCHZJZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-2-methylaniline
• IUPAC Traditional name: 4-(5-fluoro-1-isopropyl-1,3-benzodiazol-2-yl)-2-methylaniline
• Synonyms: 4-(5-fluoro-1-isopropyl-1H-benzimidazol-2-yl)-2-methylaniline

Database IDs

• MDL Number: MFCD19982576
• PubChem SID: 164334373
• PubChem CID: 53535291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9576604
• LogD (pH = 7.4): 4.1062465
• Log P: 4.1085305
• Molar Refractivity: 94.0922 cm^3
• Polarizability: 32.92619 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.556

Product Information

• Purity: 95%