4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 290380
• Molecular Formular: C11H6F6N2S
• Molecular Mass: 312.2341592
• Monoisotopic Mass: 312.01558852
• SMILES: Nc1nc(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)c1csc(n1)N)(F)F
• InChI: InChI=1S/C11H6F6N2S/c12-10(13,14)6-1-5(8-4-20-9(18)19-8)2-7(3-6)11(15,16)17/h1-4H,(H2,18,19)
• InChIKey: YXPRLOAPZGLDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(3,5-Bis(trifluoromethyl)phenyl)thiazol-2-amine

Database IDs

• CAS Number: 284665-40-3
• PubChem SID: 180675911
• PubChem CID: 2725769

CALCULATED PROPERTIES

• Acid pKa: 16.69792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.260817
• LogD (pH = 7.4): 4.275939
• Log P: 4.2761354
• Molar Refractivity: 62.1517 cm^3
• Polarizability: 22.763544 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%