N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide

C13H11Cl3N2O2 — CID 71325366

IUPACN-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide
SMILESCC(=O)c1cc(C)c(C)c(C#N)c1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H11Cl3N2O2/c1-6-4-9(8(3)19)11(10(5-17)7(6)2)18-12(20)13(14,15)16/h4H,1-3H3,(H,18,20)
InChIKeyWVTPJHNTWSRUIZ-UHFFFAOYSA-N
MW333.60 g/mol
LogP3.69
Rot. Bonds2

About N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide

N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide (PubChem CID 71325366) has the molecular formula C13H11Cl3N2O2 and a molecular weight of 333.60 g/mol. Its IUPAC name is N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide
PubChem CID71325366
Molecular FormulaC13H11Cl3N2O2
Molecular Weight333.60 g/mol
Exact Mass331.99
IUPAC NameN-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide
SMILESCC(=O)c1cc(C)c(C)c(C#N)c1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H11Cl3N2O2/c1-6-4-9(8(3)19)11(10(5-17)7(6)2)18-12(20)13(14,15)16/h4H,1-3H3,(H,18,20)
InChIKeyWVTPJHNTWSRUIZ-UHFFFAOYSA-N
XLogP3.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide?
The IUPAC name of N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide (CID 71325366) is N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide.
What is the SMILES notation for N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide?
The canonical SMILES for N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide is CC(=O)c1cc(C)c(C)c(C#N)c1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide?
The InChIKey is WVTPJHNTWSRUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O2/c1-6-4-9(8(3)19)11(10(5-17)7(6)2)18-12(20)13(14,15)16/h4H,1-3H3,(H,18,20).
What are the key properties of N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide?
N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide has a molecular weight of 333.60 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide is sourced from PubChem (CID 71325366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).