5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 117860
• Molecular Formular: C9H6F3N3O
• Molecular Mass: 229.1586496
• Monoisotopic Mass: 229.04629649
• SMILES: o1c(nnc1N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O/c10-9(11,12)6-3-1-2-5(4-6)7-14-15-8(13)16-7/h1-4H,(H2,13,15)
• InChIKey: SFKXKVUEXCFQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD01710639
• PubChem SID: 162090820
• PubChem CID: 21938

CALCULATED PROPERTIES

• Acid pKa: 12.900076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7126281
• LogD (pH = 7.4): 1.712627
• Log P: 1.7126284
• Molar Refractivity: 62.2326 cm^3
• Polarizability: 18.136047 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.19576
• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%; 95+%