5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene

C7H6F3I — CID 18767307

IUPAC5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCC(I)C=C1
InChIInChI=1S/C7H6F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-3,6H,4H2
InChIKeyRLCATVIPOKESOS-UHFFFAOYSA-N
MW274.02 g/mol
LogP3.24
Rot. Bonds

About 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene

5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 18767307) has the molecular formula C7H6F3I and a molecular weight of 274.02 g/mol. Its IUPAC name is 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID18767307
Molecular FormulaC7H6F3I
Molecular Weight274.02 g/mol
Exact Mass273.95
IUPAC Name5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CCC(I)C=C1
InChIInChI=1S/C7H6F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-3,6H,4H2
InChIKeyRLCATVIPOKESOS-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.02
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Iodozinc(1+);trifluoromethylbenzene
CID 14980131
Iodozinc(1+);trifluoromethylbenzene
CID 73294216
2-Tri-fluoromethyl-5,6,6-trifluoro-1,3-cyclohexadiene
CID 129690488
CID 134961618
CID 134961618
5-(Difluoromethylidene)-2-fluorocyclohexa-1,3-diene
CID 177605800
Magnesium;trifluoromethylbenzene;iodide
CID 10935323
(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene
CID 11334860
Magnesium, iodo[3-(trifluoromethyl)phenyl]-
CID 15971467
1-(Trifluoromethyl)cyclohexa-1,3-diene
CID 18670010
2-Fluoro-6-iodocyclohexa-1,3-diene
CID 18756289
2-Fluoro-5-iodocyclohexa-1,3-diene
CID 18756291
5-Iodo-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 18767308

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 18767307) is 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CCC(I)C=C1.
What is the InChIKey of 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RLCATVIPOKESOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-3,6H,4H2.
What are the key properties of 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 274.02 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18767307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).