4-bromo-5-(difluoromethoxy)-2-nitroaniline

C7H5BrF2N2O3 — CID 3667968

IUPAC4-bromo-5-(difluoromethoxy)-2-nitroaniline
SMILESNc1cc(OC(F)F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrF2N2O3/c8-3-1-5(12(13)14)4(11)2-6(3)15-7(9)10/h1-2,7H,11H2
InChIKeyAJQNNOLMCYEFFK-UHFFFAOYSA-N
MW283.03 g/mol
LogP2.54
Rot. Bonds3

About 4-bromo-5-(difluoromethoxy)-2-nitroaniline

4-bromo-5-(difluoromethoxy)-2-nitroaniline (PubChem CID 3667968) has the molecular formula C7H5BrF2N2O3 and a molecular weight of 283.03 g/mol. Its IUPAC name is 4-bromo-5-(difluoromethoxy)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-(difluoromethoxy)-2-nitroaniline
PubChem CID3667968
Molecular FormulaC7H5BrF2N2O3
Molecular Weight283.03 g/mol
Exact Mass281.95
IUPAC Name4-bromo-5-(difluoromethoxy)-2-nitroaniline
SMILESNc1cc(OC(F)F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5BrF2N2O3/c8-3-1-5(12(13)14)4(11)2-6(3)15-7(9)10/h1-2,7H,11H2
InChIKeyAJQNNOLMCYEFFK-UHFFFAOYSA-N
XLogP2.54
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.03
LogP ≤ 52.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(difluoromethoxy)-2-nitroaniline?
The IUPAC name of 4-bromo-5-(difluoromethoxy)-2-nitroaniline (CID 3667968) is 4-bromo-5-(difluoromethoxy)-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-(difluoromethoxy)-2-nitroaniline?
The canonical SMILES for 4-bromo-5-(difluoromethoxy)-2-nitroaniline is Nc1cc(OC(F)F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-(difluoromethoxy)-2-nitroaniline?
The InChIKey is AJQNNOLMCYEFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2N2O3/c8-3-1-5(12(13)14)4(11)2-6(3)15-7(9)10/h1-2,7H,11H2.
What are the key properties of 4-bromo-5-(difluoromethoxy)-2-nitroaniline?
4-bromo-5-(difluoromethoxy)-2-nitroaniline has a molecular weight of 283.03 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(difluoromethoxy)-2-nitroaniline is sourced from PubChem (CID 3667968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).