2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile

C12H7ClF3N3OS — CID 51086328

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile
SMILESN#CCSCC(=O)C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF3N3OS/c13-9-3-7(12(14,15)16)5-19-11(9)8(4-18)10(20)6-21-2-1-17/h3,5,8H,2,6H2
InChIKeyHGJCWKSRDTVZKC-UHFFFAOYSA-N
MW333.72 g/mol
LogP3.19
Rot. Bonds5

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile (PubChem CID 51086328) has the molecular formula C12H7ClF3N3OS and a molecular weight of 333.72 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile
PubChem CID51086328
Molecular FormulaC12H7ClF3N3OS
Molecular Weight333.72 g/mol
Exact Mass333.00
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile
SMILESN#CCSCC(=O)C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF3N3OS/c13-9-3-7(12(14,15)16)5-19-11(9)8(4-18)10(20)6-21-2-1-17/h3,5,8H,2,6H2
InChIKeyHGJCWKSRDTVZKC-UHFFFAOYSA-N
XLogP3.19
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
CID 152766144
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile
CID 171870889
2-amino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile;hydrochloride
CID 23078241
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate
CID 3818928
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide
CID 176908109
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4-dichlorophenyl)acetonitrile
CID 3758411
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile
CID 4553007
3-chloro-2-(1-fluoro-2-iodoethyl)-5-(trifluoromethyl)pyridine
CID 163548685
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pentan-2-ol
CID 63201271
4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-(2-fluorophenyl)-4-methyl-3-oxopentanenitrile
CID 19743603

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile (CID 51086328) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile is N#CCSCC(=O)C(C#N)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile?
The InChIKey is HGJCWKSRDTVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3OS/c13-9-3-7(12(14,15)16)5-19-11(9)8(4-18)10(20)6-21-2-1-17/h3,5,8H,2,6H2.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile has a molecular weight of 333.72 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile is sourced from PubChem (CID 51086328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).