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

• ChemBase ID: 240336
• Molecular Formular: C4H4F3N3S
• Molecular Mass: 183.1548696
• Monoisotopic Mass: 183.0078028
• SMILES: s1c(nnc1N)CC(F)(F)F
• Canonical SMILES: FC(Cc1nnc(s1)N)(F)F
• InChI: InChI=1S/C4H4F3N3S/c5-4(6,7)1-2-9-10-3(8)11-2/h1H2,(H2,8,10)
• InChIKey: CDSRXGMMNMKIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12104394
• PubChem SID: 164296246
• PubChem CID: 43649092

CALCULATED PROPERTIES

• Acid pKa: 14.486718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79163754
• LogD (pH = 7.4): 0.7916435
• Log P: 0.7916436
• Molar Refractivity: 35.563 cm^3
• Polarizability: 11.866196 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%