5-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 253363
• Molecular Formular: C12H10F2N4S
• Molecular Mass: 280.2964064
• Monoisotopic Mass: 280.05942378
• SMILES: c1(n(c2c(n1)cccc2)C(F)F)c1c(nc(s1)N)C
• Canonical SMILES: Nc1sc(c(n1)C)c1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C12H10F2N4S/c1-6-9(19-12(15)16-6)10-17-7-4-2-3-5-8(7)18(10)11(13)14/h2-5,11H,1H3,(H2,15,16)
• InChIKey: QOJSEBIYDQUCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-[1-(difluoromethyl)-1H-benzimidazol-2-yl]-4-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09040470
• PubChem SID: 164309273
• PubChem CID: 16227784

CALCULATED PROPERTIES

• Log P: 3.0769017
• Molar Refractivity: 78.7334 cm^3
• Polarizability: 26.867699 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.382725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0593634
• LogD (pH = 7.4): 3.076677

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.02

Product Information

• Purity: 95%