N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide

C15H12F2N2O4 — CID 9392336

IUPACN-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O4/c1-2-23-14-6-3-9(7-13(14)19(21)22)15(20)18-10-4-5-11(16)12(17)8-10/h3-8H,2H2,1H3,(H,18,20)
InChIKeyHUHYTGJUVVKQFD-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.52
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide

N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide (PubChem CID 9392336) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
PubChem CID9392336
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC NameN-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F2N2O4/c1-2-23-14-6-3-9(7-13(14)19(21)22)15(20)18-10-4-5-11(16)12(17)8-10/h3-8H,2H2,1H3,(H,18,20)
InChIKeyHUHYTGJUVVKQFD-UHFFFAOYSA-N
XLogP3.52
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.52
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

N-(3,4-difluorophenyl)-3,4-diethoxybenzamide
CID 3371741
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]-4-ethoxy-3-nitrobenzamide
CID 1095405
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
4-bromo-N-(4-ethoxy-3-methoxyphenyl)-3-nitrobenzamide
CID 9100253
4-ethoxy-3-nitro-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
CID 9393143
3,5-diethoxy-N-(4-fluoro-3-nitrophenyl)benzamide
CID 875669
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664
3-bromo-N-(4-ethoxy-3-fluorophenyl)-4-fluorobenzamide
CID 103706990
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430
3-amino-N-(3-fluoro-4-nitrophenyl)-4-propoxybenzamide
CID 110499941

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide (CID 9392336) is N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide?
The InChIKey is HUHYTGJUVVKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c1-2-23-14-6-3-9(7-13(14)19(21)22)15(20)18-10-4-5-11(16)12(17)8-10/h3-8H,2H2,1H3,(H,18,20).
What are the key properties of N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide?
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide has a molecular weight of 322.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 9392336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).