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

• ChemBase ID: 801662
• Molecular Formular: C4H4F3N3S
• Molecular Mass: 183.1548696
• Monoisotopic Mass: 183.0078028
• SMILES: NCc1sc(nn1)C(F)(F)F
• Canonical SMILES: NCc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3S/c5-4(6,7)3-10-9-2(1-8)11-3/h1,8H2
• InChIKey: KWYLYFGZJUXFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methanamine
• Synonyms: [5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOL-2-YL]METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4519727
• LogD (pH = 7.4): 0.004198866
• Log P: 0.20262015
• Molar Refractivity: 34.6405 cm^3
• Polarizability: 12.249839 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%