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

• ChemBase ID: 309486
• Molecular Formular: C5H6F3N3S
• Molecular Mass: 197.1814496
• Monoisotopic Mass: 197.02345287
• SMILES: c1(nnc(s1)CCN)C(F)(F)F
• Canonical SMILES: NCCc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3S/c6-5(7,8)4-11-10-3(12-4)1-2-9/h1-2,9H2
• InChIKey: QBCKPVRRPYKKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
• Synonyms: 2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine

Database IDs

• CAS Number: 1243250-14-7
• MDL Number: MFCD17078892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5199926
• LogD (pH = 7.4): -1.404496
• Log P: 0.4396329
• Molar Refractivity: 39.3399 cm^3
• Polarizability: 13.930486 Å^3
• Polar Surface Area: 51.8 Å^2