N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide

C11H13FN2O4 — CID 60877547

IUPACN-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
SMILESCCOCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-2-18-6-5-13-11(15)9-7-8(12)3-4-10(9)14(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyCTFJZUGAOCAAFC-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.50
Rot. Bonds6

About N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide

N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide (PubChem CID 60877547) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
PubChem CID60877547
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC NameN-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
SMILESCCOCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-2-18-6-5-13-11(15)9-7-8(12)3-4-10(9)14(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyCTFJZUGAOCAAFC-UHFFFAOYSA-N
XLogP1.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
5-fluoro-2-nitro-N-pent-4-ynylbenzamide
CID 113245104
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide (CID 60877547) is N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide is CCOCCNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is CTFJZUGAOCAAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-18-6-5-13-11(15)9-7-8(12)3-4-10(9)14(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15).
What are the key properties of N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide?
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide has a molecular weight of 256.23 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 60877547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).