N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline

C13H17F3N2O4 — CID 11472723

IUPACN,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCOCCN(CCOC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O4/c1-21-7-5-17(6-8-22-2)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3
InChIKeyQZEYLUFKZNXSDF-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.71
Rot. Bonds8

About N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline

N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 11472723) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID11472723
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC NameN,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCOCCN(CCOC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O4/c1-21-7-5-17(6-8-22-2)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3
InChIKeyQZEYLUFKZNXSDF-UHFFFAOYSA-N
XLogP2.71
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline 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 N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline (CID 11472723) is N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline is COCCN(CCOC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is QZEYLUFKZNXSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-21-7-5-17(6-8-22-2)10-3-4-12(18(19)20)11(9-10)13(14,15)16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline?
N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 322.28 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 11472723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).