6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

C8H6BrF3O4 — CID 146283594

IUPAC6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(O)=CC1(Br)OC(F)(F)F
InChIInChI=1S/C8H6BrF3O4/c9-7(16-8(10,11)12)3-4(13)1-2-5(7)6(14)15/h1-3,5,13H,(H,14,15)
InChIKeyPGXAEPACPXGTAU-UHFFFAOYSA-N
MW303.03 g/mol
LogP2.33
Rot. Bonds2

About 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 146283594) has the molecular formula C8H6BrF3O4 and a molecular weight of 303.03 g/mol. Its IUPAC name is 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID146283594
Molecular FormulaC8H6BrF3O4
Molecular Weight303.03 g/mol
Exact Mass301.94
IUPAC Name6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(O)=CC1(Br)OC(F)(F)F
InChIInChI=1S/C8H6BrF3O4/c9-7(16-8(10,11)12)3-4(13)1-2-5(7)6(14)15/h1-3,5,13H,(H,14,15)
InChIKeyPGXAEPACPXGTAU-UHFFFAOYSA-N
XLogP2.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.03
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 146283594) is 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC(O)=CC1(Br)OC(F)(F)F.
What is the InChIKey of 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PGXAEPACPXGTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O4/c9-7(16-8(10,11)12)3-4(13)1-2-5(7)6(14)15/h1-3,5,13H,(H,14,15).
What are the key properties of 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 303.03 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 146283594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).