4-(1-cyclopropyl-6-fluoro-1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 279522
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: c1(n(c2c(n1)ccc(c2)F)C1CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(n1C1CC1)cc(cc2)F
• InChI: InChI=1S/C16H14FN3/c17-11-3-8-14-15(9-11)20(13-6-7-13)16(19-14)10-1-4-12(18)5-2-10/h1-5,8-9,13H,6-7,18H2
• InChIKey: COIOZLNEPSHNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclopropyl-6-fluoro-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(1-cyclopropyl-6-fluoro-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(1-cyclopropyl-6-fluoro-1H-1,3-benzodiazol-2-yl)aniline

Database IDs

• MDL Number: MFCD20441558
• PubChem SID: 164335432
• PubChem CID: 54595311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.110778
• LogD (pH = 7.4): 3.284531
• Log P: 3.2872908
• Molar Refractivity: 87.0948 cm^3
• Polarizability: 30.423437 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.392

Product Information

• Purity: 95%