2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran

C9F16O2 — CID 550534

IUPAC2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran
SMILESFC(F)(F)OC12OC(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C9F16O2/c10-1-2(11,12)4(15,16)5(17,18)6(19,20)7(1,27-9(23,24)25)26-8(21,22)3(1,13)14
InChIKeyJCHLKIWHFHYAHP-UHFFFAOYSA-N
MW444.07 g/mol
LogP4.74
Rot. Bonds1

About 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran

2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran (PubChem CID 550534) has the molecular formula C9F16O2 and a molecular weight of 444.07 g/mol. Its IUPAC name is 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran.

Molecular Properties

Compound Name2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran
PubChem CID550534
Molecular FormulaC9F16O2
Molecular Weight444.07 g/mol
Exact Mass443.96
IUPAC Name2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran
SMILESFC(F)(F)OC12OC(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C9F16O2/c10-1-2(11,12)4(15,16)5(17,18)6(19,20)7(1,27-9(23,24)25)26-8(21,22)3(1,13)14
InChIKeyJCHLKIWHFHYAHP-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.07
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran?
The IUPAC name of 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran (CID 550534) is 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran.
What is the SMILES notation for 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran?
The canonical SMILES for 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran is FC(F)(F)OC12OC(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran?
The InChIKey is JCHLKIWHFHYAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F16O2/c10-1-2(11,12)4(15,16)5(17,18)6(19,20)7(1,27-9(23,24)25)26-8(21,22)3(1,13)14.
What are the key properties of 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran?
2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran has a molecular weight of 444.07 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3a,4,4,5,5,6,6,7,7-tridecafluoro-7a-(trifluoromethoxy)-1-benzofuran is sourced from PubChem (CID 550534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).