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

• ChemBase ID: 253511
• Molecular Formular: C8H8F2N4S
• Molecular Mass: 230.2377264
• Monoisotopic Mass: 230.04377372
• SMILES: c1(c2n(C(F)F)ccn2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)c1nccn1C(F)F)C
• InChI: InChI=1S/C8H8F2N4S/c1-4-5(15-8(11)13-4)6-12-2-3-14(6)7(9)10/h2-3,7H,1H3,(H2,11,13)
• InChIKey: OPVVOYDFOPBLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040555
• PubChem SID: 164309421
• PubChem CID: 16227866

CALCULATED PROPERTIES

• Acid pKa: 16.411764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5710206
• LogD (pH = 7.4): 1.6707231
• Log P: 1.6721734
• Molar Refractivity: 62.7777 cm^3
• Polarizability: 19.555817 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.42

Product Information

• Purity: 95%