4-(3,5-difluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 22525
• Molecular Formular: C9H6F2N2S
• Molecular Mass: 212.2191464
• Monoisotopic Mass: 212.02197564
• SMILES: Nc1scc(n1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1csc(n1)N
• InChI: InChI=1S/C9H6F2N2S/c10-6-1-5(2-7(11)3-6)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
• InChIKey: DJGBSHUJYGXFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-difluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,5-difluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-(3,5-difluorophenyl)-1,3-thiazole; 2-Amino-4-[(3,5-difluoro)phenyl]-1,3-thiazole; 4-(3,5-DIFLUORO-PHENYL)-THIAZOL-2-YLAMINE

Database IDs

• MDL Number: MFCD03424572
• PubChem SID: 160985832
• PubChem CID: 2758346

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.7909741
• LogD (pH = 7.4): 2.8056517
• Log P: 2.8058422
• Molar Refractivity: 50.6371 cm^3
• Polarizability: 19.568586 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.68528
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%