3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile

C9H13F3N2S — CID 106427991

IUPAC3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
SMILESC=CCSCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-2-4-15-5-3-14-7-8(6-13)9(10,11)12/h2,8,14H,1,3-5,7H2
InChIKeyXAGUMWROMUFCJI-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.20
Rot. Bonds7

About 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile (PubChem CID 106427991) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
PubChem CID106427991
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
SMILESC=CCSCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-2-4-15-5-3-14-7-8(6-13)9(10,11)12/h2,8,14H,1,3-5,7H2
InChIKeyXAGUMWROMUFCJI-UHFFFAOYSA-N
XLogP2.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918
2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428236
2-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428124
3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile
CID 103367461
2-ethylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 104668793
1-(2-methoxyethoxy)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427994
N-[2-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]acetamide
CID 103367047
1-(2-prop-2-enylsulfanylethylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 106427604
3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
CID 103367626
2-(2-prop-2-enylsulfanylethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 106428073
1-butoxy-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427537
N-(2-cyanoethyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide
CID 106427808

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile (CID 106427991) is 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile is C=CCSCCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile?
The InChIKey is XAGUMWROMUFCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-2-4-15-5-3-14-7-8(6-13)9(10,11)12/h2,8,14H,1,3-5,7H2.
What are the key properties of 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile has a molecular weight of 238.28 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile is sourced from PubChem (CID 106427991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).