3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline

C13H18BrFN2O5 — CID 126673721

IUPAC3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline
SMILESCCOC(CCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18BrFN2O5/c1-3-20-10(21-4-2)5-6-22-9-7-8(14)11(15)12(16)13(9)17(18)19/h7,10H,3-6,16H2,1-2H3
InChIKeyYBOVNICTVWIMTK-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.25
Rot. Bonds9

About 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline

3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline (PubChem CID 126673721) has the molecular formula C13H18BrFN2O5 and a molecular weight of 381.20 g/mol. Its IUPAC name is 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline.

Molecular Properties

Compound Name3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline
PubChem CID126673721
Molecular FormulaC13H18BrFN2O5
Molecular Weight381.20 g/mol
Exact Mass380.04
IUPAC Name3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline
SMILESCCOC(CCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18BrFN2O5/c1-3-20-10(21-4-2)5-6-22-9-7-8(14)11(15)12(16)13(9)17(18)19/h7,10H,3-6,16H2,1-2H3
InChIKeyYBOVNICTVWIMTK-UHFFFAOYSA-N
XLogP3.25
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline?
The IUPAC name of 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline (CID 126673721) is 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline.
What is the SMILES notation for 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline?
The canonical SMILES for 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline is CCOC(CCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-])OCC.
What is the InChIKey of 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline?
The InChIKey is YBOVNICTVWIMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O5/c1-3-20-10(21-4-2)5-6-22-9-7-8(14)11(15)12(16)13(9)17(18)19/h7,10H,3-6,16H2,1-2H3.
What are the key properties of 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline?
3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline has a molecular weight of 381.20 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline is sourced from PubChem (CID 126673721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).