4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile

C12H13F3N2OS — CID 115631457

IUPAC4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCS(=O)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2OS/c1-2-19(18)6-5-17-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7,17H,2,5-6H2,1H3
InChIKeyRYBXAVISRQWWPW-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.76
Rot. Bonds5

About 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile

4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 115631457) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID115631457
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCS(=O)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2OS/c1-2-19(18)6-5-17-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7,17H,2,5-6H2,1H3
InChIKeyRYBXAVISRQWWPW-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

5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
3-(2-ethylsulfinylethylamino)benzonitrile
CID 102817421
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile (CID 115631457) is 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile is CCS(=O)CCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is RYBXAVISRQWWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-2-19(18)6-5-17-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile?
4-(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 4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115631457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).