N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide

C20H9ClF4N2O4 — CID 69364164

IUPACN-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide
SMILESO=C(c1c(F)cccc1F)N(C(=O)c1c(F)cccc1F)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H9ClF4N2O4/c21-10-7-8-15(27(30)31)16(9-10)26(19(28)17-11(22)3-1-4-12(17)23)20(29)18-13(24)5-2-6-14(18)25/h1-9H
InChIKeyJTVHNTBRGFSDEE-UHFFFAOYSA-N
MW452.75 g/mol
LogP5.29
Rot. Bonds4

About N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide

N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide (PubChem CID 69364164) has the molecular formula C20H9ClF4N2O4 and a molecular weight of 452.75 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide
PubChem CID69364164
Molecular FormulaC20H9ClF4N2O4
Molecular Weight452.75 g/mol
Exact Mass452.02
IUPAC NameN-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide
SMILESO=C(c1c(F)cccc1F)N(C(=O)c1c(F)cccc1F)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H9ClF4N2O4/c21-10-7-8-15(27(30)31)16(9-10)26(19(28)17-11(22)3-1-4-12(17)23)20(29)18-13(24)5-2-6-14(18)25/h1-9H
InChIKeyJTVHNTBRGFSDEE-UHFFFAOYSA-N
XLogP5.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-nitrophenyl)-2,6-difluorobenzamide
CID 69363833
N-bromo-5-chloro-N-iodo-2-nitroaniline
CID 87294492
2-fluoro-6-nitrobenzoic acid
CID 603758
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18079967
(Z)-3-(5-chloro-2-nitrophenyl)-2-(3-chlorophenyl)prop-2-enoic acid
CID 5372543
N-(5-chloro-2-nitrophenyl)-N-phenylnitrous amide
CID 175678990
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590
2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzaldehyde
CID 115955758
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 113315920

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide (CID 69364164) is N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide is O=C(c1c(F)cccc1F)N(C(=O)c1c(F)cccc1F)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide?
The InChIKey is JTVHNTBRGFSDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF4N2O4/c21-10-7-8-15(27(30)31)16(9-10)26(19(28)17-11(22)3-1-4-12(17)23)20(29)18-13(24)5-2-6-14(18)25/h1-9H.
What are the key properties of N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide?
N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide has a molecular weight of 452.75 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide is sourced from PubChem (CID 69364164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).