5-[6-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-2-methylaniline

• ChemBase ID: 280273
• Molecular Formular: C17H18FN3
• Molecular Mass: 283.3433232
• Monoisotopic Mass: 283.14847581
• SMILES: c1(n(c2c(n1)ccc(c2)F)C(C)C)c1cc(c(cc1)C)N
• Canonical SMILES: Fc1ccc2c(c1)n(C(C)C)c(n2)c1ccc(c(c1)N)C
• InChI: InChI=1S/C17H18FN3/c1-10(2)21-16-9-13(18)6-7-15(16)20-17(21)12-5-4-11(3)14(19)8-12/h4-10H,19H2,1-3H3
• InChIKey: LARBKPMKBMFVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-2-methylaniline
• IUPAC Traditional name: 5-(6-fluoro-1-isopropyl-1,3-benzodiazol-2-yl)-2-methylaniline
• Synonyms: 5-[6-fluoro-1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-2-methylaniline

Database IDs

• MDL Number: MFCD20441585
• PubChem SID: 180665804
• PubChem CID: 53615875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.966745
• LogD (pH = 7.4): 4.1064086
• Log P: 4.1085305
• Molar Refractivity: 94.0922 cm^3
• Polarizability: 32.930424 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 4.095

Product Information

• Purity: 95%