{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanamine

• ChemBase ID: 101796
• Molecular Formular: C11H9F3N2S
• Molecular Mass: 258.2627696
• Monoisotopic Mass: 258.04385396
• SMILES: n1c(scc1CN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2S/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-15)6-17-10/h1-4,6H,5,15H2
• InChIKey: CNEYBCFNATWSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanamine
• IUPAC Traditional name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanamine
• Synonyms: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methylamine; {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanamine

Database IDs

• CAS Number: 769920-90-3
• MDL Number: MFCD06797507
• PubChem SID: 162088898
• PubChem CID: 2794765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16877562
• LogD (pH = 7.4): 1.8313725
• Log P: 2.7418976
• Molar Refractivity: 70.2929 cm^3
• Polarizability: 22.820957 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%; 97%