5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene

C7H7F2IO — CID 69109366

IUPAC5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene
SMILESFC(F)OC1(I)C=CC=CC1
InChIInChI=1S/C7H7F2IO/c8-6(9)11-7(10)4-2-1-3-5-7/h1-4,6H,5H2
InChIKeySJJJDVNSRGZQOZ-UHFFFAOYSA-N
MW272.03 g/mol
LogP2.87
Rot. Bonds2

About 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene

5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene (PubChem CID 69109366) has the molecular formula C7H7F2IO and a molecular weight of 272.03 g/mol. Its IUPAC name is 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene
PubChem CID69109366
Molecular FormulaC7H7F2IO
Molecular Weight272.03 g/mol
Exact Mass271.95
IUPAC Name5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene
SMILESFC(F)OC1(I)C=CC=CC1
InChIInChI=1S/C7H7F2IO/c8-6(9)11-7(10)4-2-1-3-5-7/h1-4,6H,5H2
InChIKeySJJJDVNSRGZQOZ-UHFFFAOYSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.03
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene?
The IUPAC name of 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene (CID 69109366) is 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene.
What is the SMILES notation for 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene?
The canonical SMILES for 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene is FC(F)OC1(I)C=CC=CC1.
What is the InChIKey of 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene?
The InChIKey is SJJJDVNSRGZQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2IO/c8-6(9)11-7(10)4-2-1-3-5-7/h1-4,6H,5H2.
What are the key properties of 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene?
5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene has a molecular weight of 272.03 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-5-iodocyclohexa-1,3-diene is sourced from PubChem (CID 69109366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).