2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole

C12H4F12O2 — CID 121234443

IUPAC2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole
SMILESFC(F)(F)C(F)(F)C1(C(F)(C(F)(F)F)C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C12H4F12O2/c13-7(10(16,17)18,11(19,20)21)9(8(14,15)12(22,23)24)25-5-3-1-2-4-6(5)26-9/h1-4H
InChIKeyQOMGNRHSKADQON-UHFFFAOYSA-N
MW408.14 g/mol
LogP5.18
Rot. Bonds2

About 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole

2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole (PubChem CID 121234443) has the molecular formula C12H4F12O2 and a molecular weight of 408.14 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole
PubChem CID121234443
Molecular FormulaC12H4F12O2
Molecular Weight408.14 g/mol
Exact Mass408.00
IUPAC Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole
SMILESFC(F)(F)C(F)(F)C1(C(F)(C(F)(F)F)C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C12H4F12O2/c13-7(10(16,17)18,11(19,20)21)9(8(14,15)12(22,23)24)25-5-3-1-2-4-6(5)26-9/h1-4H
InChIKeyQOMGNRHSKADQON-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.14
LogP ≤ 55.18
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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole?
The IUPAC name of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole (CID 121234443) is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole.
What is the SMILES notation for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole?
The canonical SMILES for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole is FC(F)(F)C(F)(F)C1(C(F)(C(F)(F)F)C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole?
The InChIKey is QOMGNRHSKADQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F12O2/c13-7(10(16,17)18,11(19,20)21)9(8(14,15)12(22,23)24)25-5-3-1-2-4-6(5)26-9/h1-4H.
What are the key properties of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole?
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole has a molecular weight of 408.14 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole is sourced from PubChem (CID 121234443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).