3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline

C8H6Br2F3NO — CID 60759570

IUPAC3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(Br)c(OCC(F)(F)F)c(Br)c1
InChIInChI=1S/C8H6Br2F3NO/c9-5-1-4(14)2-6(10)7(5)15-3-8(11,12)13/h1-2H,3,14H2
InChIKeyWDGUXFPPXAIUJE-UHFFFAOYSA-N
MW348.94 g/mol
LogP3.73
Rot. Bonds2

About 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline

3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 60759570) has the molecular formula C8H6Br2F3NO and a molecular weight of 348.94 g/mol. Its IUPAC name is 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID60759570
Molecular FormulaC8H6Br2F3NO
Molecular Weight348.94 g/mol
Exact Mass346.88
IUPAC Name3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(Br)c(OCC(F)(F)F)c(Br)c1
InChIInChI=1S/C8H6Br2F3NO/c9-5-1-4(14)2-6(10)7(5)15-3-8(11,12)13/h1-2H,3,14H2
InChIKeyWDGUXFPPXAIUJE-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline (CID 60759570) is 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline is Nc1cc(Br)c(OCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is WDGUXFPPXAIUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2F3NO/c9-5-1-4(14)2-6(10)7(5)15-3-8(11,12)13/h1-2H,3,14H2.
What are the key properties of 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline?
3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 348.94 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 60759570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).