2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide

C15H12ClF2N3O3 — CID 592056

IUPAC2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H12ClF2N3O3/c16-10-8-12(18)11(17)7-9(10)15(22)20-6-5-19-13-3-1-2-4-14(13)21(23)24/h1-4,7-8,19H,5-6H2,(H,20,22)
InChIKeyLNEPHJDEGGSBDP-UHFFFAOYSA-N
MW355.73 g/mol
LogP3.37
Rot. Bonds6

About 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide

2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 592056) has the molecular formula C15H12ClF2N3O3 and a molecular weight of 355.73 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID592056
Molecular FormulaC15H12ClF2N3O3
Molecular Weight355.73 g/mol
Exact Mass355.05
IUPAC Name2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H12ClF2N3O3/c16-10-8-12(18)11(17)7-9(10)15(22)20-6-5-19-13-3-1-2-4-14(13)21(23)24/h1-4,7-8,19H,5-6H2,(H,20,22)
InChIKeyLNEPHJDEGGSBDP-UHFFFAOYSA-N
XLogP3.37
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-5-nitrobenzanilide
CID 644213
2-(2,6-Dichlorophenyl)-2-(2-nitroanilino)acetamide
CID 486457
(2-Chloro-5-nitrophenyl)[4-(4-fluorophenyl)-1-piperazinyl]methanone
CID 1104888
2-Chloro-4'-nitrobenzanilide
CID 2787761
2'-Nitrobenzanilide
CID 69769
2-Chloro-4-fluoro-3-methyl-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 70679466
2-chloro-4,5-difluoro-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)benzamide
CID 2889488
2-chloro-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
2-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 711417
2-chloro-5-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 727963
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide (CID 592056) is 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is LNEPHJDEGGSBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O3/c16-10-8-12(18)11(17)7-9(10)15(22)20-6-5-19-13-3-1-2-4-14(13)21(23)24/h1-4,7-8,19H,5-6H2,(H,20,22).
What are the key properties of 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide?
2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 355.73 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 592056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).