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

• ChemBase ID: 279355
• Molecular Formular: C17H16FN3
• Molecular Mass: 281.3274432
• Monoisotopic Mass: 281.13282575
• SMILES: c1(n(c2c(n1)cc(cc2)F)C1CC1)c1c(c(N)ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CC1)c1cccc(c1C)N
• InChI: InChI=1S/C17H16FN3/c1-10-13(3-2-4-14(10)19)17-20-15-9-11(18)5-8-16(15)21(17)12-6-7-12/h2-5,8-9,12H,6-7,19H2,1H3
• InChIKey: FFUZYZQMTNXXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233655
• PubChem SID: 164335265
• PubChem CID: 54595254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6873314
• LogD (pH = 7.4): 3.7990785
• Log P: 3.800712
• Molar Refractivity: 92.136 cm^3
• Polarizability: 32.19379 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.541

Product Information

• Purity: 95%