4-(5,6-difluoro-1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 238734
• Molecular Formular: C13H9F2N3
• Molecular Mass: 245.2274664
• Monoisotopic Mass: 245.07645374
• SMILES: n1c([nH]c2c1cc(c(c2)F)F)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1[nH]c2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C13H9F2N3/c14-9-5-11-12(6-10(9)15)18-13(17-11)7-1-3-8(16)4-2-7/h1-6H,16H2,(H,17,18)
• InChIKey: CDDVSBYOTUYRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-difluoro-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(5,6-difluoro-1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(5,6-difluoro-1H-1,3-benzodiazol-2-yl)aniline

Database IDs

• MDL Number: MFCD12414852
• PubChem SID: 164294644
• PubChem CID: 43470879

CALCULATED PROPERTIES

• Acid pKa: 11.412903
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4470537
• LogD (pH = 7.4): 2.7352982
• Log P: 2.7407522
• Molar Refractivity: 75.2033 cm^3
• Polarizability: 25.33991 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%