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

• ChemBase ID: 263004
• Molecular Formular: C3H3F2N3S
• Molecular Mass: 151.1378264
• Monoisotopic Mass: 151.00157455
• SMILES: c1(sc(nn1)N)C(F)F
• Canonical SMILES: FC(c1nnc(s1)N)F
• InChI: InChI=1S/C3H3F2N3S/c4-1(5)2-7-8-3(6)9-2/h1H,(H2,6,8)
• InChIKey: NBGMELMIAOKZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25306-15-4
• MDL Number: MFCD11193512
• PubChem SID: 164318914
• PubChem CID: 21819089

CALCULATED PROPERTIES

• Acid pKa: 13.96731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14135395
• LogD (pH = 7.4): 0.14135453
• Log P: 0.14135465
• Molar Refractivity: 30.1424 cm^3
• Polarizability: 10.17484 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.261

Product Information

• Purity: 95%; 95+%