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

C9F16O — CID 12609533

IUPAC2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran
SMILESFC(F)(F)C1(F)C(F)(F)OC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C9F16O/c10-1-2(11,8(21,22)23)9(24,25)26-7(1,20)6(18,19)5(16,17)4(14,15)3(1,12)13
InChIKeyFOMJLADAWKMDHJ-UHFFFAOYSA-N
MW428.07 g/mol
LogP4.81
Rot. Bonds

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

2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran (PubChem CID 12609533) has the molecular formula C9F16O and a molecular weight of 428.07 g/mol. Its IUPAC name is 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran.

Molecular Properties

Compound Name2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran
PubChem CID12609533
Molecular FormulaC9F16O
Molecular Weight428.07 g/mol
Exact Mass427.97
IUPAC Name2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran
SMILESFC(F)(F)C1(F)C(F)(F)OC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C9F16O/c10-1-2(11,8(21,22)23)9(24,25)26-7(1,20)6(18,19)5(16,17)4(14,15)3(1,12)13
InChIKeyFOMJLADAWKMDHJ-UHFFFAOYSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.07
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzofuran, tetradecafluorooctahydro-
CID 582843
Perfluoro(3-methyl-1-oxaspiro[4.5]decane)
CID 582845

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran?
The IUPAC name of 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran (CID 12609533) is 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran.
What is the SMILES notation for 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran?
The canonical SMILES for 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran is FC(F)(F)C1(F)C(F)(F)OC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F.
What is the InChIKey of 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran?
The InChIKey is FOMJLADAWKMDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F16O/c10-1-2(11,8(21,22)23)9(24,25)26-7(1,20)6(18,19)5(16,17)4(14,15)3(1,12)13.
What are the key properties of 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran?
2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran has a molecular weight of 428.07 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3a,4,4,5,5,6,6,7,7,7a-tridecafluoro-3-(trifluoromethyl)-1-benzofuran is sourced from PubChem (CID 12609533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).