1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase ID: 31489
• Molecular Formular: C7H9F3N4S
• Molecular Mass: 238.2333696
• Monoisotopic Mass: 238.05000197
• SMILES: c1(sc(nn1)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCNCC1)(F)F
• InChI: InChI=1S/C7H9F3N4S/c8-7(9,10)5-12-13-6(15-5)14-3-1-11-2-4-14/h11H,1-4H2
• InChIKey: HCHPSOYHPOLYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC Traditional name: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• Synonyms: 1-(5-Trifluoromethyl-[1,3,4]thiadiazol-2-yl)-piperazine; 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

Database IDs

• CAS Number: 562858-09-7
• MDL Number: MFCD05884941
• PubChem SID: 160994796
• PubChem CID: 2146069

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6029572
• LogD (pH = 7.4): 0.039868936
• Log P: 1.2600508
• Molar Refractivity: 51.4974 cm^3
• Polarizability: 18.036743 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%