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

C8H6F3IO3 — CID 84820199

IUPAC6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(OC(F)(F)F)C=CC1I
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,5-6H,(H,13,14)
InChIKeyJKBGIHVWNUPMNQ-UHFFFAOYSA-N
MW334.03 g/mol
LogP2.48
Rot. Bonds2

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

6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 84820199) has the molecular formula C8H6F3IO3 and a molecular weight of 334.03 g/mol. Its IUPAC name is 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID84820199
Molecular FormulaC8H6F3IO3
Molecular Weight334.03 g/mol
Exact Mass333.93
IUPAC Name6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(OC(F)(F)F)C=CC1I
InChIInChI=1S/C8H6F3IO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,5-6H,(H,13,14)
InChIKeyJKBGIHVWNUPMNQ-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.03
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 84820199) is 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(OC(F)(F)F)C=CC1I.
What is the InChIKey of 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JKBGIHVWNUPMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,5-6H,(H,13,14).
What are the key properties of 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 334.03 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 6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 84820199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).