5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 268290
• Molecular Formular: C4H4F3N3O
• Molecular Mass: 167.0892696
• Monoisotopic Mass: 167.03064642
• SMILES: o1c(nnc1N)CC(F)(F)F
• Canonical SMILES: FC(Cc1nnc(o1)N)(F)F
• InChI: InChI=1S/C4H4F3N3O/c5-4(6,7)1-2-9-10-3(8)11-2/h1H2,(H2,8,10)
• InChIKey: BLTDEAFEHVWPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09814806
• PubChem SID: 164324200
• PubChem CID: 20120420

CALCULATED PROPERTIES

• Acid pKa: 12.203097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0019629397
• LogD (pH = 7.4): -0.0019691668
• Log P: -0.0019627386
• Molar Refractivity: 31.1574 cm^3
• Polarizability: 10.181607 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -0.541

Product Information

• Purity: 95%