2-[6-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-6-methylaniline

• ChemBase ID: 281359
• Molecular Formular: C17H18FN3
• Molecular Mass: 283.3433232
• Monoisotopic Mass: 283.14847581
• SMILES: c1(c2c(c(ccc2)C)N)n(c2c(n1)ccc(c2)F)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)n(C(C)C)c(n2)c1cccc(c1N)C
• InChI: InChI=1S/C17H18FN3/c1-10(2)21-15-9-12(18)7-8-14(15)20-17(21)13-6-4-5-11(3)16(13)19/h4-10H,19H2,1-3H3
• InChIKey: UQCWRJKGNRZLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-6-methylaniline
• IUPAC Traditional name: 2-(6-fluoro-1-isopropyl-1,3-benzodiazol-2-yl)-6-methylaniline
• Synonyms: 2-(6-fluoro-1-isopropyl-1H-benzimidazol-2-yl)-6-methylaniline

Database IDs

• MDL Number: MFCD20441624
• PubChem SID: 180666890
• PubChem CID: 54595419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9910386
• LogD (pH = 7.4): 4.1068177
• Log P: 4.1085305
• Molar Refractivity: 94.0922 cm^3
• Polarizability: 32.931152 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.235

Product Information

• Purity: 95%