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

C8H6BrF3O3 — CID 146283614

IUPAC6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(O)=CC1(Br)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3/c9-7(8(10,11)12)3-4(13)1-2-5(7)6(14)15/h1-3,5,13H,(H,14,15)
InChIKeyXQEYLNWUYKKQJG-UHFFFAOYSA-N
MW287.03 g/mol
LogP2.39
Rot. Bonds1

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

6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 146283614) has the molecular formula C8H6BrF3O3 and a molecular weight of 287.03 g/mol. Its IUPAC name is 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID146283614
Molecular FormulaC8H6BrF3O3
Molecular Weight287.03 g/mol
Exact Mass285.95
IUPAC Name6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(O)=CC1(Br)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3/c9-7(8(10,11)12)3-4(13)1-2-5(7)6(14)15/h1-3,5,13H,(H,14,15)
InChIKeyXQEYLNWUYKKQJG-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.03
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 66925551
6-Bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67053550
6-Bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 146283594
5-Bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 166870539
1-Bromo-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 22007121

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 146283614) is 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC(O)=CC1(Br)C(F)(F)F.
What is the InChIKey of 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XQEYLNWUYKKQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3/c9-7(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-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 287.03 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 146283614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).