1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene

C7H6F4O — CID 91147737

IUPAC1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene
SMILESFC1=CCC=CC1OC(F)(F)F
InChIInChI=1S/C7H6F4O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h2-4,6H,1H2
InChIKeyRYSMSQXXWIGKMV-UHFFFAOYSA-N
MW182.12 g/mol
LogP2.70
Rot. Bonds1

About 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene

1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene (PubChem CID 91147737) has the molecular formula C7H6F4O and a molecular weight of 182.12 g/mol. Its IUPAC name is 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene
PubChem CID91147737
Molecular FormulaC7H6F4O
Molecular Weight182.12 g/mol
Exact Mass182.04
IUPAC Name1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene
SMILESFC1=CCC=CC1OC(F)(F)F
InChIInChI=1S/C7H6F4O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h2-4,6H,1H2
InChIKeyRYSMSQXXWIGKMV-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene?
The IUPAC name of 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene (CID 91147737) is 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene.
What is the SMILES notation for 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene?
The canonical SMILES for 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene is FC1=CCC=CC1OC(F)(F)F.
What is the InChIKey of 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene?
The InChIKey is RYSMSQXXWIGKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h2-4,6H,1H2.
What are the key properties of 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene?
1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene has a molecular weight of 182.12 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(trifluoromethoxy)cyclohexa-1,4-diene is sourced from PubChem (CID 91147737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).