4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile

C8H13F3N2S — CID 116504307

IUPAC4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCCSCCC(C#N)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2S/c1-2-14-4-3-7(5-12)13-6-8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyVYVFLJKMEOVMPL-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.17
Rot. Bonds6

About 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile

4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile (PubChem CID 116504307) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile
PubChem CID116504307
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC Name4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCCSCCC(C#N)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2S/c1-2-14-4-3-7(5-12)13-6-8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyVYVFLJKMEOVMPL-UHFFFAOYSA-N
XLogP2.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)-1-thia-4,7-diazacycloundec-9-yne-3-carbonitrile
CID 87444081
2-(Cyanomethylamino)-4-methylthiobutyronitrile
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4-Methylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 60998171
N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine
CID 102870132
5-Methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanenitrile
CID 103089221
3,3,3-Trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile
CID 103367297
3,3,3-Trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanenitrile
CID 103367298
3,3,3-Trifluoro-2-[(1-methylsulfanylpropan-2-ylamino)methyl]propanenitrile
CID 103367547
3,3,3-Trifluoro-2-[(4-methylsulfanylbutan-2-ylamino)methyl]propanenitrile
CID 103367551
3,3,3-Trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile
CID 103367568
3,3,3-Trifluoro-2-[(3-methylsulfanylbutylamino)methyl]propanenitrile
CID 103367577
3,3,3-Trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile
CID 103367578

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The IUPAC name of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile (CID 116504307) is 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile.
What is the SMILES notation for 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The canonical SMILES for 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile is CCSCCC(C#N)NCC(F)(F)F.
What is the InChIKey of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The InChIKey is VYVFLJKMEOVMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-2-14-4-3-7(5-12)13-6-8(9,10)11/h7,13H,2-4,6H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile has a molecular weight of 226.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile is sourced from PubChem (CID 116504307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).