1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

C8H5BrF4O3 — CID 174605995

IUPAC1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Br)C=C(F)C=CC1OC(F)(F)F
InChIInChI=1S/C8H5BrF4O3/c9-7(6(14)15)3-4(10)1-2-5(7)16-8(11,12)13/h1-3,5H,(H,14,15)
InChIKeyMHYRNZAHKAHGLJ-UHFFFAOYSA-N
MW305.02 g/mol
LogP2.53
Rot. Bonds2

About 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid

1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174605995) has the molecular formula C8H5BrF4O3 and a molecular weight of 305.02 g/mol. Its IUPAC name is 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174605995
Molecular FormulaC8H5BrF4O3
Molecular Weight305.02 g/mol
Exact Mass303.94
IUPAC Name1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Br)C=C(F)C=CC1OC(F)(F)F
InChIInChI=1S/C8H5BrF4O3/c9-7(6(14)15)3-4(10)1-2-5(7)16-8(11,12)13/h1-3,5H,(H,14,15)
InChIKeyMHYRNZAHKAHGLJ-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.02
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 174605995) is 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(Br)C=C(F)C=CC1OC(F)(F)F.
What is the InChIKey of 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MHYRNZAHKAHGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4O3/c9-7(6(14)15)3-4(10)1-2-5(7)16-8(11,12)13/h1-3,5H,(H,14,15).
What are the key properties of 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 305.02 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174605995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).