N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide

C12H13Cl4NO — CID 2781894

IUPACN-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide
SMILESCC(C)(C)c1ccc(NC(=O)C(Cl)(Cl)Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl4NO/c1-11(2,3)7-4-5-9(8(13)6-7)17-10(18)12(14,15)16/h4-6H,1-3H3,(H,17,18)
InChIKeyLRCRPLNVUBDESN-UHFFFAOYSA-N
MW329.05 g/mol
LogP4.95
Rot. Bonds1

About N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide

N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide (PubChem CID 2781894) has the molecular formula C12H13Cl4NO and a molecular weight of 329.05 g/mol. Its IUPAC name is N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide
PubChem CID2781894
Molecular FormulaC12H13Cl4NO
Molecular Weight329.05 g/mol
Exact Mass326.98
IUPAC NameN-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide
SMILESCC(C)(C)c1ccc(NC(=O)C(Cl)(Cl)Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl4NO/c1-11(2,3)7-4-5-9(8(13)6-7)17-10(18)12(14,15)16/h4-6H,1-3H3,(H,17,18)
InChIKeyLRCRPLNVUBDESN-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.05
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736
N-[4-[(4-tert-butyl-2-chlorophenyl)sulfamoyl]-2-chlorophenyl]acetamide
CID 3817725
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
4-tert-butyl-2-chloro-N-propan-2-ylaniline
CID 135235361
5-tert-butyl-N-(2-chloro-4-cyanophenyl)-2-hydroxybenzamide
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N-(2-chlorophenyl)-N'-(2,4-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108968895
N-(2-chloro-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 115178559
2-amino-N-(2-chloro-4-methylphenyl)-2-phenylpropanamide
CID 62488219
3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide
CID 65264639
N,N'-bis(2,4-dichlorophenyl)-2,2-dimethylpentanediamide
CID 6610958
N-(2-chloro-4-isocyanatophenyl)-2,2-dimethylpropanamide
CID 169354945
3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2,6-dihydroxybenzamide
CID 174538499

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide?
The IUPAC name of N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide (CID 2781894) is N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide.
What is the SMILES notation for N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide?
The canonical SMILES for N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide is CC(C)(C)c1ccc(NC(=O)C(Cl)(Cl)Cl)c(Cl)c1.
What is the InChIKey of N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide?
The InChIKey is LRCRPLNVUBDESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl4NO/c1-11(2,3)7-4-5-9(8(13)6-7)17-10(18)12(14,15)16/h4-6H,1-3H3,(H,17,18).
What are the key properties of N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide?
N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide has a molecular weight of 329.05 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-chlorophenyl)-2,2,2-trichloroacetamide is sourced from PubChem (CID 2781894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).