5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile

C12H7F4N3S — CID 79375707

IUPAC5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc(F)c(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C12H7F4N3S/c1-6-8(5-17)11(20-19-6)18-7-2-3-10(13)9(4-7)12(14,15)16/h2-4,18H,1H3
InChIKeyXPIBRDCNOUAHNF-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.22
Rot. Bonds2

About 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375707) has the molecular formula C12H7F4N3S and a molecular weight of 301.27 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375707
Molecular FormulaC12H7F4N3S
Molecular Weight301.27 g/mol
Exact Mass301.03
IUPAC Name5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2ccc(F)c(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C12H7F4N3S/c1-6-8(5-17)11(20-19-6)18-7-2-3-10(13)9(4-7)12(14,15)16/h2-4,18H,1H3
InChIKeyXPIBRDCNOUAHNF-UHFFFAOYSA-N
XLogP4.22
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-cyano-4-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375210
5-(4-bromo-3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375133
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397206
3-methyl-5-(3,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376054
5-(3-fluoroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376316
5-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376403
3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376141
5-(2,4-dichloroanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376487
5-(5-chloro-2-methylanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375615
5-(3,5-dimethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375201
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 79375777

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375707) is 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2ccc(F)c(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is XPIBRDCNOUAHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3S/c1-6-8(5-17)11(20-19-6)18-7-2-3-10(13)9(4-7)12(14,15)16/h2-4,18H,1H3.
What are the key properties of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 301.27 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).