4-fluoro-2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]aniline

• ChemBase ID: 312234
• Molecular Formular: C13H9FN4O
• Molecular Mass: 256.2351632
• Monoisotopic Mass: 256.07603915
• SMILES: c1(oc(nn1)c1ccncc1)c1c(ccc(c1)F)N
• Canonical SMILES: Fc1ccc(c(c1)c1nnc(o1)c1ccncc1)N
• InChI: InChI=1S/C13H9FN4O/c14-9-1-2-11(15)10(7-9)13-18-17-12(19-13)8-3-5-16-6-4-8/h1-7H,15H2
• InChIKey: YADGEBIPVNFCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]aniline
• IUPAC Traditional name: 4-fluoro-2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]aniline
• Synonyms: 4-fluoro-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)aniline

Database IDs

• CAS Number: 915923-46-5
• MDL Number: MFCD08691864

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0998586
• LogD (pH = 7.4): 1.1003237
• Log P: 1.1003296
• Molar Refractivity: 89.9467 cm^3
• Polarizability: 25.906956 Å^3
• Polar Surface Area: 77.83 Å^2