4-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)-2-methylaniline

• ChemBase ID: 277541
• Molecular Formular: C15H14FN3
• Molecular Mass: 255.2901632
• Monoisotopic Mass: 255.11717568
• SMILES: c1(nc2c(n1C)ccc(c2)F)c1cc(c(cc1)N)C
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C)c1ccc(c(c1)C)N
• InChI: InChI=1S/C15H14FN3/c1-9-7-10(3-5-12(9)17)15-18-13-8-11(16)4-6-14(13)19(15)2/h3-8H,17H2,1-2H3
• InChIKey: ZOCORZBHCUCBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 4-(5-fluoro-1-methyl-1,3-benzodiazol-2-yl)-2-methylaniline
• Synonyms: 4-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)-2-methylaniline

Database IDs

• MDL Number: MFCD12603548
• PubChem SID: 164333451
• PubChem CID: 53534942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1713948
• LogD (pH = 7.4): 3.3326244
• Log P: 3.3351476
• Molar Refractivity: 84.9248 cm^3
• Polarizability: 29.234793 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%