2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine

C11H9F5O2 — CID 59333230

IUPAC2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine
SMILESCC(C)c1cc2c(cc1F)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H9F5O2/c1-5(2)6-3-8-9(4-7(6)12)18-11(15,16)10(13,14)17-8/h3-5H,1-2H3
InChIKeyQRFXEMFKAGEIEQ-UHFFFAOYSA-N
MW268.18 g/mol
LogP3.91
Rot. Bonds1

About 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine

2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine (PubChem CID 59333230) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine.

Molecular Properties

Compound Name2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine
PubChem CID59333230
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Name2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine
SMILESCC(C)c1cc2c(cc1F)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H9F5O2/c1-5(2)6-3-8-9(4-7(6)12)18-11(15,16)10(13,14)17-8/h3-5H,1-2H3
InChIKeyQRFXEMFKAGEIEQ-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 53.91
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 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine?
The IUPAC name of 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine (CID 59333230) is 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine.
What is the SMILES notation for 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine?
The canonical SMILES for 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine is CC(C)c1cc2c(cc1F)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine?
The InChIKey is QRFXEMFKAGEIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-5(2)6-3-8-9(4-7(6)12)18-11(15,16)10(13,14)17-8/h3-5H,1-2H3.
What are the key properties of 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine?
2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine has a molecular weight of 268.18 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,6-pentafluoro-7-propan-2-yl-1,4-benzodioxine is sourced from PubChem (CID 59333230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).