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

C8H5F6I — CID 173206891

IUPAC1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(I)=C1
InChIInChI=1S/C8H5F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-2,5H,3H2
InChIKeyJJWOIKILHVQITB-UHFFFAOYSA-N
MW342.02 g/mol
LogP4.38
Rot. Bonds

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

1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 173206891) has the molecular formula C8H5F6I and a molecular weight of 342.02 g/mol. Its IUPAC name is 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID173206891
Molecular FormulaC8H5F6I
Molecular Weight342.02 g/mol
Exact Mass341.93
IUPAC Name1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(I)=C1
InChIInChI=1S/C8H5F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-2,5H,3H2
InChIKeyJJWOIKILHVQITB-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.02
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 173206891) is 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(C(F)(F)F)CC(I)=C1.
What is the InChIKey of 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is JJWOIKILHVQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-2,5H,3H2.
What are the key properties of 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 342.02 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173206891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).