4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline

C12H7BrF2N2O3 — CID 118093920

IUPAC4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline
SMILESNc1ccc(Br)c(Oc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C12H7BrF2N2O3/c13-7-2-3-9(16)11(17(18)19)12(7)20-10-4-1-6(14)5-8(10)15/h1-5H,16H2
InChIKeyIBSCUVZIJDZJEJ-UHFFFAOYSA-N
MW345.10 g/mol
LogP4.01
Rot. Bonds3

About 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline

4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline (PubChem CID 118093920) has the molecular formula C12H7BrF2N2O3 and a molecular weight of 345.10 g/mol. Its IUPAC name is 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline
PubChem CID118093920
Molecular FormulaC12H7BrF2N2O3
Molecular Weight345.10 g/mol
Exact Mass343.96
IUPAC Name4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline
SMILESNc1ccc(Br)c(Oc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C12H7BrF2N2O3/c13-7-2-3-9(16)11(17(18)19)12(7)20-10-4-1-6(14)5-8(10)15/h1-5H,16H2
InChIKeyIBSCUVZIJDZJEJ-UHFFFAOYSA-N
XLogP4.01
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(2,4-difluorophenoxy)-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

Related Compounds

4-(Benzyloxy)-5-bromo-2-nitroaniline
CID 3679742
2-Nitro-3-phenoxyaniline
CID 20329701
4-Bromo-2-methoxy-6-nitroaniline
CID 50879056
2-(Benzyloxy)-4-bromo-6-nitroaniline
CID 67220959
4-Bromo-5-(difluoromethoxy)-2-nitroaniline
CID 3667968
5-Bromo-2-nitro-4-(1',1',2',2'-tetrafluoroethoxy)aniline
CID 19744225
1-Bromo-4-(2-fluorophenoxy)-3-nitrobenzene
CID 21535986
5-Bromo-2-nitro-4-(trifluoromethoxy)aniline
CID 45933709
4-Bromo-2-nitro-6-(trifluoromethoxy)aniline
CID 51342058
5-Bromo-4-(2-chloro-1,1,2-trifluoroethoxy)-2-nitroaniline
CID 53983700
1-(4-Bromo-2-nitrophenoxy)-2,4-difluorobenzene
CID 56013074
4-Bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
CID 69499298

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline?
The IUPAC name of 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline (CID 118093920) is 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline.
What is the SMILES notation for 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline?
The canonical SMILES for 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline is Nc1ccc(Br)c(Oc2ccc(F)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline?
The InChIKey is IBSCUVZIJDZJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O3/c13-7-2-3-9(16)11(17(18)19)12(7)20-10-4-1-6(14)5-8(10)15/h1-5H,16H2.
What are the key properties of 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline?
4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline has a molecular weight of 345.10 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,4-difluorophenoxy)-2-nitroaniline is sourced from PubChem (CID 118093920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).