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

C15H11Cl4N3O3 — CID 3092661

IUPAC3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C15H11Cl4N3O3/c16-10-3-1-2-9(8-10)13(23)21-14(15(17,18)19)20-11-4-6-12(7-5-11)22(24)25/h1-8,14,20H,(H,21,23)
InChIKeyDVCJERCOQMMOQB-UHFFFAOYSA-N
MW423.08 g/mol
LogP4.79
Rot. Bonds5

About 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide

3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide (PubChem CID 3092661) has the molecular formula C15H11Cl4N3O3 and a molecular weight of 423.08 g/mol. Its IUPAC name is 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
PubChem CID3092661
Molecular FormulaC15H11Cl4N3O3
Molecular Weight423.08 g/mol
Exact Mass420.96
IUPAC Name3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
SMILESO=C(NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIInChI=1S/C15H11Cl4N3O3/c16-10-3-1-2-9(8-10)13(23)21-14(15(17,18)19)20-11-4-6-12(7-5-11)22(24)25/h1-8,14,20H,(H,21,23)
InChIKeyDVCJERCOQMMOQB-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide (CID 3092661) is 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide is O=C(NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The InChIKey is DVCJERCOQMMOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4N3O3/c16-10-3-1-2-9(8-10)13(23)21-14(15(17,18)19)20-11-4-6-12(7-5-11)22(24)25/h1-8,14,20H,(H,21,23).
What are the key properties of 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
3-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 3-chloro-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 3092661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).