2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide

C17H14ClF2N3O4 — CID 7927462

IUPAC2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H14ClF2N3O4/c1-2-22(9-15(24)21-16-13(19)4-3-5-14(16)20)17(25)11-7-6-10(23(26)27)8-12(11)18/h3-8H,2,9H2,1H3,(H,21,24)
InChIKeyLEPBHGRYEGHVKX-UHFFFAOYSA-N
MW397.77 g/mol
LogP3.63
Rot. Bonds6

About 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide

2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide (PubChem CID 7927462) has the molecular formula C17H14ClF2N3O4 and a molecular weight of 397.77 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
PubChem CID7927462
Molecular FormulaC17H14ClF2N3O4
Molecular Weight397.77 g/mol
Exact Mass397.06
IUPAC Name2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H14ClF2N3O4/c1-2-22(9-15(24)21-16-13(19)4-3-5-14(16)20)17(25)11-7-6-10(23(26)27)8-12(11)18/h3-8H,2,9H2,1H3,(H,21,24)
InChIKeyLEPBHGRYEGHVKX-UHFFFAOYSA-N
XLogP3.63
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.63
H-Bond Donors ≤ 51
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'}

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Related Compounds

2,5-dichloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylbenzamide
CID 38369368
2-chloro-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 34169732
N-[3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24982594
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 38563756
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 25314718
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-(2,4-dichlorophenyl)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethylacetamide
CID 38369391
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide (CID 7927462) is 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide?
The InChIKey is LEPBHGRYEGHVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O4/c1-2-22(9-15(24)21-16-13(19)4-3-5-14(16)20)17(25)11-7-6-10(23(26)27)8-12(11)18/h3-8H,2,9H2,1H3,(H,21,24).
What are the key properties of 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide?
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide has a molecular weight of 397.77 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 7927462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).