N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide

C12H14F2N2O4 — CID 107121702

IUPACN-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c1-2-20-5-3-4-15-12(17)9-6-8(13)7-10(11(9)14)16(18)19/h6-7H,2-5H2,1H3,(H,15,17)
InChIKeyUCWAXTCTFPMTBF-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.03
Rot. Bonds7

About N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide

N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107121702) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107121702
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC NameN-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H14F2N2O4/c1-2-20-5-3-4-15-12(17)9-6-8(13)7-10(11(9)14)16(18)19/h6-7H,2-5H2,1H3,(H,15,17)
InChIKeyUCWAXTCTFPMTBF-UHFFFAOYSA-N
XLogP2.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.03
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'}

Analyze N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide (CID 107121702) is N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide is CCOCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is UCWAXTCTFPMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-2-20-5-3-4-15-12(17)9-6-8(13)7-10(11(9)14)16(18)19/h6-7H,2-5H2,1H3,(H,15,17).
What are the key properties of N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide?
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 288.25 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107121702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).