4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide

C15H11Cl4N3O3 — CID 2829849

IUPAC4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl4N3O3/c16-10-3-1-9(2-4-10)13(23)21-14(15(17,18)19)20-11-5-7-12(8-6-11)22(24)25/h1-8,14,20H,(H,21,23)
InChIKeyJFXXCTKLVVXACK-UHFFFAOYSA-N
MW423.08 g/mol
LogP4.79
Rot. Bonds5

About 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide

4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide (PubChem CID 2829849) has the molecular formula C15H11Cl4N3O3 and a molecular weight of 423.08 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
PubChem CID2829849
Molecular FormulaC15H11Cl4N3O3
Molecular Weight423.08 g/mol
Exact Mass420.96
IUPAC Name4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl4N3O3/c16-10-3-1-9(2-4-10)13(23)21-14(15(17,18)19)20-11-5-7-12(8-6-11)22(24)25/h1-8,14,20H,(H,21,23)
InChIKeyJFXXCTKLVVXACK-UHFFFAOYSA-N
XLogP4.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.08
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4'-nitrobenzanilide
CID 2787761
Pencycuron-ketone
CID 139595074
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide
CID 4249750
4-Chloro-3-nitrobenzanilide
CID 96073
2,4-dichloro-N-(4-nitrophenyl)benzamide
CID 347057
4-chloro-N-(3-nitrophenyl)benzamide
CID 221406
4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
CID 1369299
3-nitro-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2830011
3-nitro-N-[2,2,2-trichloro-1-({[(2,6-dichlorophenyl)amino]carbonothioyl}amino)ethyl]benzamide
CID 2887208
3-chloro-N-{2,2,2-trichloro-1-[(4-nitrophenyl)amino]ethyl}benzamide
CID 3092661
3-methyl-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
CID 3093445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide (CID 2829849) is 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide is O=C(NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The InChIKey is JFXXCTKLVVXACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4N3O3/c16-10-3-1-9(2-4-10)13(23)21-14(15(17,18)19)20-11-5-7-12(8-6-11)22(24)25/h1-8,14,20H,(H,21,23).
What are the key properties of 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide has a molecular weight of 423.08 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 2829849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).