4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol

C12H2F14O3 — CID 134158520

IUPAC4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol
SMILESOC1(C(F)(F)C(F)(F)F)OC(O)(C(F)(F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C12H2F14O3/c13-3-1-2(4(14)6(16)5(3)15)8(28,10(19,20)12(24,25)26)29-7(1,27)9(17,18)11(21,22)23/h27-28H
InChIKeyPIFKIGCTMRRGIP-UHFFFAOYSA-N
MW460.12 g/mol
LogP3.96
Rot. Bonds2

About 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol

4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol (PubChem CID 134158520) has the molecular formula C12H2F14O3 and a molecular weight of 460.12 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol
PubChem CID134158520
Molecular FormulaC12H2F14O3
Molecular Weight460.12 g/mol
Exact Mass459.98
IUPAC Name4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol
SMILESOC1(C(F)(F)C(F)(F)F)OC(O)(C(F)(F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C12H2F14O3/c13-3-1-2(4(14)6(16)5(3)15)8(28,10(19,20)12(24,25)26)29-7(1,27)9(17,18)11(21,22)23/h27-28H
InChIKeyPIFKIGCTMRRGIP-UHFFFAOYSA-N
XLogP3.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.12
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol?
The IUPAC name of 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol (CID 134158520) is 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol.
What is the SMILES notation for 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol?
The canonical SMILES for 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol is OC1(C(F)(F)C(F)(F)F)OC(O)(C(F)(F)C(F)(F)F)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol?
The InChIKey is PIFKIGCTMRRGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F14O3/c13-3-1-2(4(14)6(16)5(3)15)8(28,10(19,20)12(24,25)26)29-7(1,27)9(17,18)11(21,22)23/h27-28H.
What are the key properties of 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol?
4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol has a molecular weight of 460.12 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-1,3-bis(1,1,2,2,2-pentafluoroethyl)-2-benzofuran-1,3-diol is sourced from PubChem (CID 134158520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).