4-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 233101
• Molecular Formular: C16H15ClF3N3S
• Molecular Mass: 373.8236096
• Monoisotopic Mass: 373.06273084
• SMILES: c1(c(n(c(c1)C)c1cc(C(F)(F)F)ccc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)c1cccc(c1)C(F)(F)F)C.Cl
• InChI: InChI=1S/C16H14F3N3S.ClH/c1-9-6-13(14-8-23-15(20)21-14)10(2)22(9)12-5-3-4-11(7-12)16(17,18)19;/h3-8H,1-2H3,(H2,20,21);1H
• InChIKey: VLEZCPOEBSZJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD08447175
• PubChem SID: 164289011
• PubChem CID: 43810401

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.019824
• LogD (pH = 7.4): 4.0335226
• Log P: 4.0337
• Molar Refractivity: 96.2298 cm^3
• Polarizability: 32.648163 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.98

Product Information

• Purity: 95%
• Salt Data: HCl