2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H5F4IO2 — CID 70414683

IUPAC2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(F)=C(F)C=C(F)C1(F)CI
InChIInChI=1S/C8H5F4IO2/c9-3-1-4(10)8(12,2-13)5(6(3)11)7(14)15/h1,5H,2H2,(H,14,15)
InChIKeyKDKSQRRRSVDIKB-UHFFFAOYSA-N
MW336.02 g/mol
LogP2.85
Rot. Bonds2

About 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid

2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70414683) has the molecular formula C8H5F4IO2 and a molecular weight of 336.02 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70414683
Molecular FormulaC8H5F4IO2
Molecular Weight336.02 g/mol
Exact Mass335.93
IUPAC Name2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(F)=C(F)C=C(F)C1(F)CI
InChIInChI=1S/C8H5F4IO2/c9-3-1-4(10)8(12,2-13)5(6(3)11)7(14)15/h1,5H,2H2,(H,14,15)
InChIKeyKDKSQRRRSVDIKB-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70414683) is 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C(F)=C(F)C=C(F)C1(F)CI.
What is the InChIKey of 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KDKSQRRRSVDIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4IO2/c9-3-1-4(10)8(12,2-13)5(6(3)11)7(14)15/h1,5H,2H2,(H,14,15).
What are the key properties of 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid?
2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 336.02 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-6-(iodomethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70414683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).