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641571-11-1 molecular structure
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3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

ChemBase ID: 69074
Molecular Formular: C11H10F3N3
Molecular Mass: 241.2124096
Monoisotopic Mass: 241.082682
SMILES and InChIs

SMILES:
Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
Canonical SMILES:
Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
InChI:
InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
InChIKey:
WWTGXYAJVXKEKL-UHFFFAOYSA-N

Cite this record

CBID:69074 http://www.chembase.cn/molecule-69074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
IUPAC Traditional name
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
Synonyms
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
3-Amino-5-(4-methyl-1H-imidazol-1-yl)benzotrifluoride
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzenamine
1-(3-Amino-5-trifluoromethylphenyl)-4-methylimidazole
3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline
CAS Number
641571-11-1
MDL Number
MFCD11846236
PubChem SID
162034803
PubChem CID
12002825

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2412062  LogD (pH = 7.4) 1.8868521 
Log P 1.916703  Molar Refractivity 69.272 cm3
Polarizability 21.390587 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Beige Solid expand Show data source
Melting Point
124-126°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M313065 external link
Intermediate in the preparation of Nilotinib.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhang, G., et al.: Bioorg. Med. Chem. Lett., 19, 6691 (2009)
  • • Seeliger, M., et al.: Cancer Res., 69, 2384 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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