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

C9H8BrF3O3 — CID 151628902

IUPAC5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(F)(F)F)C(Br)=CC=CC1C(=O)O
InChIInChI=1S/C9H8BrF3O3/c1-16-8(9(11,12)13)5(7(14)15)3-2-4-6(8)10/h2-5H,1H3,(H,14,15)
InChIKeyQQBYSYGYLDACMC-UHFFFAOYSA-N
MW301.06 g/mol
LogP2.48
Rot. Bonds2

About 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151628902) has the molecular formula C9H8BrF3O3 and a molecular weight of 301.06 g/mol. Its IUPAC name is 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151628902
Molecular FormulaC9H8BrF3O3
Molecular Weight301.06 g/mol
Exact Mass299.96
IUPAC Name5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(F)(F)F)C(Br)=CC=CC1C(=O)O
InChIInChI=1S/C9H8BrF3O3/c1-16-8(9(11,12)13)5(7(14)15)3-2-4-6(8)10/h2-5H,1H3,(H,14,15)
InChIKeyQQBYSYGYLDACMC-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 151628902) is 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is COC1(C(F)(F)F)C(Br)=CC=CC1C(=O)O.
What is the InChIKey of 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QQBYSYGYLDACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O3/c1-16-8(9(11,12)13)5(7(14)15)3-2-4-6(8)10/h2-5H,1H3,(H,14,15).
What are the key properties of 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 301.06 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151628902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).