5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene

C9H6F8O — CID 172682665

IUPAC5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene
SMILESFC1(OC(F)(F)C(F)(F)C(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H6F8O/c10-6(4-2-1-3-5-6)18-9(16,17)7(11,12)8(13,14)15/h1-4H,5H2
InChIKeyAPRDMRHFBGQNEE-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.98
Rot. Bonds3

About 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene

5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene (PubChem CID 172682665) has the molecular formula C9H6F8O and a molecular weight of 282.13 g/mol. Its IUPAC name is 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene
PubChem CID172682665
Molecular FormulaC9H6F8O
Molecular Weight282.13 g/mol
Exact Mass282.03
IUPAC Name5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene
SMILESFC1(OC(F)(F)C(F)(F)C(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H6F8O/c10-6(4-2-1-3-5-6)18-9(16,17)7(11,12)8(13,14)15/h1-4H,5H2
InChIKeyAPRDMRHFBGQNEE-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene (CID 172682665) is 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene is FC1(OC(F)(F)C(F)(F)C(F)(F)F)C=CC=CC1.
What is the InChIKey of 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene?
The InChIKey is APRDMRHFBGQNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F8O/c10-6(4-2-1-3-5-6)18-9(16,17)7(11,12)8(13,14)15/h1-4H,5H2.
What are the key properties of 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene?
5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene has a molecular weight of 282.13 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 172682665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).