5-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 244181
• Molecular Formular: C11H8ClF3N2S
• Molecular Mass: 292.7078296
• Monoisotopic Mass: 292.00488161
• SMILES: c1(ncc(s1)Cc1cc(C(F)(F)F)ccc1Cl)N
• Canonical SMILES: Nc1ncc(s1)Cc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2S/c12-9-2-1-7(11(13,14)15)3-6(9)4-8-5-17-10(16)18-8/h1-3,5H,4H2,(H2,16,17)
• InChIKey: HEUNFONYAYWWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine
• Synonyms: 5-[2-chloro-5-(trifluoromethyl)benzyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06380308
• PubChem SID: 164300091
• PubChem CID: 2466683

CALCULATED PROPERTIES

• Acid pKa: 17.398842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0058455
• LogD (pH = 7.4): 4.190393
• Log P: 4.193489
• Molar Refractivity: 65.8939 cm^3
• Polarizability: 23.760698 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.892

Product Information

• Purity: 95%