2-bromo-5-(difluoromethyl)-1,3,4-thiadiazole

• ChemBase ID: 238783
• Molecular Formular: C3HBrF2N2S
• Molecular Mass: 215.0192464
• Monoisotopic Mass: 213.90118748
• SMILES: c1(sc(nn1)Br)C(F)F
• Canonical SMILES: FC(c1nnc(s1)Br)F
• InChI: InChI=1S/C3HBrF2N2S/c4-3-8-7-2(9-3)1(5)6/h1H
• InChIKey: GQUADXWTZXHNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18345064
• PubChem SID: 164294693
• PubChem CID: 63384015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3500977
• LogD (pH = 7.4): 1.3500977
• Log P: 1.3500977
• Molar Refractivity: 33.5935 cm^3
• Polarizability: 12.357053 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%