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

• ChemBase ID: 271134
• Molecular Formular: C13H10FN3
• Molecular Mass: 227.2370032
• Monoisotopic Mass: 227.08587556
• SMILES: n1c([nH]c2c1cc(cc2)F)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C13H10FN3/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2,(H,16,17)
• InChIKey: OHGFHBIPTNBMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12603544
• PubChem SID: 164327044
• PubChem CID: 22387237

CALCULATED PROPERTIES

• Acid pKa: 11.71891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3920956
• LogD (pH = 7.4): 2.5946817
• Log P: 2.59805
• Molar Refractivity: 74.9869 cm^3
• Polarizability: 25.705746 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.837

Product Information

• Purity: 95%