5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline

C13H10F2N2O3 — CID 68662048

IUPAC5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
SMILESCNc1cc(Oc2ccc(F)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O3/c1-16-11-7-9(3-4-12(11)17(18)19)20-13-5-2-8(14)6-10(13)15/h2-7,16H,1H3
InChIKeyZZSAYHZPAFKTQJ-UHFFFAOYSA-N
MW280.23 g/mol
LogP3.71
Rot. Bonds4

About 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline

5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline (PubChem CID 68662048) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
PubChem CID68662048
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
SMILESCNc1cc(Oc2ccc(F)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O3/c1-16-11-7-9(3-4-12(11)17(18)19)20-13-5-2-8(14)6-10(13)15/h2-7,16H,1H3
InChIKeyZZSAYHZPAFKTQJ-UHFFFAOYSA-N
XLogP3.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 53.71
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'}

Analyze 5-(2,4-difluorophenoxy)-N-methyl-2-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 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
The IUPAC name of 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline (CID 68662048) is 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
The canonical SMILES for 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline is CNc1cc(Oc2ccc(F)cc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
The InChIKey is ZZSAYHZPAFKTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c1-16-11-7-9(3-4-12(11)17(18)19)20-13-5-2-8(14)6-10(13)15/h2-7,16H,1H3.
What are the key properties of 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline has a molecular weight of 280.23 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline is sourced from PubChem (CID 68662048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).