1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one

C14H6F6O — CID 71371842

IUPAC1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one
SMILESO=c1cc2c(cc3ccccc13)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C14H6F6O/c15-12(16)9-5-7-3-1-2-4-8(7)11(21)6-10(9)13(17,18)14(12,19)20/h1-6H
InChIKeyYSPKBTYUWINDNL-UHFFFAOYSA-N
MW304.19 g/mol
LogP4.03
Rot. Bonds

About 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one

1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one (PubChem CID 71371842) has the molecular formula C14H6F6O and a molecular weight of 304.19 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one
PubChem CID71371842
Molecular FormulaC14H6F6O
Molecular Weight304.19 g/mol
Exact Mass304.03
IUPAC Name1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one
SMILESO=c1cc2c(cc3ccccc13)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C14H6F6O/c15-12(16)9-5-7-3-1-2-4-8(7)11(21)6-10(9)13(17,18)14(12,19)20/h1-6H
InChIKeyYSPKBTYUWINDNL-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 54.03
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 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one?
The IUPAC name of 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one (CID 71371842) is 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one is O=c1cc2c(cc3ccccc13)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one?
The InChIKey is YSPKBTYUWINDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6O/c15-12(16)9-5-7-3-1-2-4-8(7)11(21)6-10(9)13(17,18)14(12,19)20/h1-6H.
What are the key properties of 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one?
1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one has a molecular weight of 304.19 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobenzo[f]azulen-5-one is sourced from PubChem (CID 71371842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).