3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile

C12H11F3N2OS — CID 102501174

IUPAC3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile
SMILESCS(C)=C(C#N)C(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C12H11F3N2OS/c1-19(2)9(6-16)11(18)7-4-3-5-8(10(7)17)12(13,14)15/h3-5H,17H2,1-2H3
InChIKeyYPQGOFUEOYDQNZ-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.69
Rot. Bonds2

About 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile

3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile (PubChem CID 102501174) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile
PubChem CID102501174
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile
SMILESCS(C)=C(C#N)C(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C12H11F3N2OS/c1-19(2)9(6-16)11(18)7-4-3-5-8(10(7)17)12(13,14)15/h3-5H,17H2,1-2H3
InChIKeyYPQGOFUEOYDQNZ-UHFFFAOYSA-N
XLogP2.69
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840
2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
CID 105471934
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711855
[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone
CID 68669697
2-[2-amino-3-(trifluoromethyl)phenyl]-2-propylpentanoic acid
CID 106702342
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897
[2-amino-3-(trifluoromethyl)phenyl] thiocyanate
CID 86767824
[2-amino-3-(trifluoromethyl)phenyl]-(3-methoxypiperidin-1-yl)methanone
CID 102969287
2-amino-N-(5-amino-5-oxopentyl)-3-(trifluoromethyl)benzamide
CID 106241135
[2-amino-3-(trifluoromethyl)phenyl] hypochlorite
CID 91120927

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile?
The IUPAC name of 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile (CID 102501174) is 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile?
The canonical SMILES for 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile is CS(C)=C(C#N)C(=O)c1cccc(C(F)(F)F)c1N.
What is the InChIKey of 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile?
The InChIKey is YPQGOFUEOYDQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-19(2)9(6-16)11(18)7-4-3-5-8(10(7)17)12(13,14)15/h3-5H,17H2,1-2H3.
What are the key properties of 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile?
3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile has a molecular weight of 288.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile is sourced from PubChem (CID 102501174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).