5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile

C12H13F3N2OS — CID 104843765

IUPAC5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCS(=O)CCNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2OS/c1-2-19(18)6-5-17-10-3-4-11(12(13,14)15)9(7-10)8-16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyBORPKQYFFAQHEY-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.76
Rot. Bonds5

About 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile

5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 104843765) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID104843765
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCS(=O)CCNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2OS/c1-2-19(18)6-5-17-10-3-4-11(12(13,14)15)9(7-10)8-16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyBORPKQYFFAQHEY-UHFFFAOYSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 115631457
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
3-(2-ethylsulfinylethylamino)benzonitrile
CID 102817421
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 107269026
2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide
CID 75508610
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile (CID 104843765) is 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile is CCS(=O)CCNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is BORPKQYFFAQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-2-19(18)6-5-17-10-3-4-11(12(13,14)15)9(7-10)8-16/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 290.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 104843765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).