4-bromo-2-nitro-6-(trifluoromethoxy)aniline

C7H4BrF3N2O3 — CID 51342058

IUPAC4-bromo-2-nitro-6-(trifluoromethoxy)aniline
SMILESNc1c(OC(F)(F)F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O3/c8-3-1-4(13(14)15)6(12)5(2-3)16-7(9,10)11/h1-2H,12H2
InChIKeyDKXIIWNBIVXFTO-UHFFFAOYSA-N
MW301.02 g/mol
LogP2.84
Rot. Bonds2

About 4-bromo-2-nitro-6-(trifluoromethoxy)aniline

4-bromo-2-nitro-6-(trifluoromethoxy)aniline (PubChem CID 51342058) has the molecular formula C7H4BrF3N2O3 and a molecular weight of 301.02 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-6-(trifluoromethoxy)aniline
PubChem CID51342058
Molecular FormulaC7H4BrF3N2O3
Molecular Weight301.02 g/mol
Exact Mass299.94
IUPAC Name4-bromo-2-nitro-6-(trifluoromethoxy)aniline
SMILESNc1c(OC(F)(F)F)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF3N2O3/c8-3-1-4(13(14)15)6(12)5(2-3)16-7(9,10)11/h1-2H,12H2
InChIKeyDKXIIWNBIVXFTO-UHFFFAOYSA-N
XLogP2.84
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.02
LogP ≤ 52.84
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-2-nitro-6-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-2-nitro-6-(trifluoromethoxy)aniline (CID 51342058) is 4-bromo-2-nitro-6-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-2-nitro-6-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-2-nitro-6-(trifluoromethoxy)aniline is Nc1c(OC(F)(F)F)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-6-(trifluoromethoxy)aniline?
The InChIKey is DKXIIWNBIVXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O3/c8-3-1-4(13(14)15)6(12)5(2-3)16-7(9,10)11/h1-2H,12H2.
What are the key properties of 4-bromo-2-nitro-6-(trifluoromethoxy)aniline?
4-bromo-2-nitro-6-(trifluoromethoxy)aniline has a molecular weight of 301.02 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-(trifluoromethoxy)aniline is sourced from PubChem (CID 51342058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).