2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide

C10H4Cl3F3N2OS — CID 168522275

IUPAC2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESN#CCC(=O)Nc1c(Cl)cc(SC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H4Cl3F3N2OS/c11-4-3-5(20-10(14,15)16)7(12)8(13)9(4)18-6(19)1-2-17/h3H,1H2,(H,18,19)
InChIKeySXBYPOYVVVLNML-UHFFFAOYSA-N
MW363.58 g/mol
LogP5.11
Rot. Bonds3

About 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide

2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 168522275) has the molecular formula C10H4Cl3F3N2OS and a molecular weight of 363.58 g/mol. Its IUPAC name is 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID168522275
Molecular FormulaC10H4Cl3F3N2OS
Molecular Weight363.58 g/mol
Exact Mass361.91
IUPAC Name2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESN#CCC(=O)Nc1c(Cl)cc(SC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H4Cl3F3N2OS/c11-4-3-5(20-10(14,15)16)7(12)8(13)9(4)18-6(19)1-2-17/h3H,1H2,(H,18,19)
InChIKeySXBYPOYVVVLNML-UHFFFAOYSA-N
XLogP5.11
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetamide
CID 168521011
N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide
CID 168653250
2-cyano-N-(2,6-dichloro-4-cyanophenyl)acetamide
CID 168524089
2-cyano-N-(2,4-dibromo-6-chloro-3-fluorophenyl)acetamide
CID 168521788
N-(6-bromo-3,4-dichloro-2-fluorophenyl)-2-cyanoacetamide
CID 168521570
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
N-(4-chloro-3,5-dimethylphenyl)-2-cyanoacetamide
CID 168523333
2-cyano-N-(2,4-dichloro-6-nitrophenyl)acetamide
CID 168520258
2-cyano-N-(2,6-difluoro-4-methylphenyl)acetamide
CID 168521532
N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
CID 168522300
N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide
CID 82677698
2,2-dimethyl-5-[[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538953

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide (CID 168522275) is 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide is N#CCC(=O)Nc1c(Cl)cc(SC(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is SXBYPOYVVVLNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl3F3N2OS/c11-4-3-5(20-10(14,15)16)7(12)8(13)9(4)18-6(19)1-2-17/h3H,1H2,(H,18,19).
What are the key properties of 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide?
2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 363.58 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 168522275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).