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

C15H11Cl4N3O3 — CID 7060230

IUPAC2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
SMILESO=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C15H11Cl4N3O3/c16-12-4-2-1-3-11(12)13(23)21-14(15(17,18)19)20-9-5-7-10(8-6-9)22(24)25/h1-8,14,20H,(H,21,23)/t14-/m0/s1
InChIKeyIDSNVHUZKXZTAA-AWEZNQCLSA-N
MW423.08 g/mol
LogP4.79
Rot. Bonds5

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

2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide (PubChem CID 7060230) has the molecular formula C15H11Cl4N3O3 and a molecular weight of 423.08 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
PubChem CID7060230
Molecular FormulaC15H11Cl4N3O3
Molecular Weight423.08 g/mol
Exact Mass420.96
IUPAC Name2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
SMILESO=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C15H11Cl4N3O3/c16-12-4-2-1-3-11(12)13(23)21-14(15(17,18)19)20-9-5-7-10(8-6-9)22(24)25/h1-8,14,20H,(H,21,23)/t14-/m0/s1
InChIKeyIDSNVHUZKXZTAA-AWEZNQCLSA-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-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
2-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381279
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
CID 7064886
2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 2316941
N-[(1S)-2,2,2-tribromo-1-(4-nitroanilino)ethyl]benzamide
CID 98092768
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
CID 3311482
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3628411
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide (CID 7060230) is 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide is O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
The InChIKey is IDSNVHUZKXZTAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11Cl4N3O3/c16-12-4-2-1-3-11(12)13(23)21-14(15(17,18)19)20-9-5-7-10(8-6-9)22(24)25/h1-8,14,20H,(H,21,23)/t14-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide?
2-chloro-N-[(1S)-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 2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 7060230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).