5-tert-butyl-2,2-difluoro-1,3-benzodioxole

C11H12F2O2 — CID 20774153

IUPAC5-tert-butyl-2,2-difluoro-1,3-benzodioxole
SMILESCC(C)(C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H12F2O2/c1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8/h4-6H,1-3H3
InChIKeyBLWAIEXXVDZJFG-UHFFFAOYSA-N
MW214.21 g/mol
LogP3.31
Rot. Bonds

About 5-tert-butyl-2,2-difluoro-1,3-benzodioxole

5-tert-butyl-2,2-difluoro-1,3-benzodioxole (PubChem CID 20774153) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 5-tert-butyl-2,2-difluoro-1,3-benzodioxole.

Molecular Properties

Compound Name5-tert-butyl-2,2-difluoro-1,3-benzodioxole
PubChem CID20774153
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name5-tert-butyl-2,2-difluoro-1,3-benzodioxole
SMILESCC(C)(C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H12F2O2/c1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8/h4-6H,1-3H3
InChIKeyBLWAIEXXVDZJFG-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole?
The IUPAC name of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole (CID 20774153) is 5-tert-butyl-2,2-difluoro-1,3-benzodioxole.
What is the SMILES notation for 5-tert-butyl-2,2-difluoro-1,3-benzodioxole?
The canonical SMILES for 5-tert-butyl-2,2-difluoro-1,3-benzodioxole is CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole?
The InChIKey is BLWAIEXXVDZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8/h4-6H,1-3H3.
What are the key properties of 5-tert-butyl-2,2-difluoro-1,3-benzodioxole?
5-tert-butyl-2,2-difluoro-1,3-benzodioxole has a molecular weight of 214.21 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,2-difluoro-1,3-benzodioxole is sourced from PubChem (CID 20774153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).