4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine

• ChemBase ID: 95960
• Molecular Formular: C9H6F3N3S
• Molecular Mass: 245.2242496
• Monoisotopic Mass: 245.02345287
• SMILES: n1nsc(c1c1ccc(cc1)C(F)(F)F)N
• Canonical SMILES: Nc1snnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2
• InChIKey: URPRRYYGDXSCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
• Synonyms: 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine; 4-[4-(Trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine; 4-(5-Amino-1,2,3-thiadiazol-4-yl)benzotrifluoride; 5-Amino-4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazole

Database IDs

• CAS Number: 423769-76-0
• MDL Number: MFCD03407371
• PubChem SID: 162082609
• PubChem CID: 2780715

CALCULATED PROPERTIES

• Acid pKa: 16.473827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8099391
• LogD (pH = 7.4): 2.809977
• Log P: 2.8099775
• Molar Refractivity: 54.9542 cm^3
• Polarizability: 20.49573 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%