6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid

C7H5BrF2O2 — CID 67053550

IUPAC6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(F)=CC=CC1(F)Br
InChIInChI=1S/C7H5BrF2O2/c8-7(10)3-1-2-4(9)5(7)6(11)12/h1-3,5H,(H,11,12)
InChIKeyDCXILKZJSKRLLV-UHFFFAOYSA-N
MW239.02 g/mol
LogP2.17
Rot. Bonds1

About 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid

6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67053550) has the molecular formula C7H5BrF2O2 and a molecular weight of 239.02 g/mol. Its IUPAC name is 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67053550
Molecular FormulaC7H5BrF2O2
Molecular Weight239.02 g/mol
Exact Mass237.94
IUPAC Name6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(F)=CC=CC1(F)Br
InChIInChI=1S/C7H5BrF2O2/c8-7(10)3-1-2-4(9)5(7)6(11)12/h1-3,5H,(H,11,12)
InChIKeyDCXILKZJSKRLLV-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (CID 67053550) is 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C(F)=CC=CC1(F)Br.
What is the InChIKey of 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DCXILKZJSKRLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2O2/c8-7(10)3-1-2-4(9)5(7)6(11)12/h1-3,5H,(H,11,12).
What are the key properties of 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 239.02 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67053550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).