3,3-difluoro-2H-1,4-benzodioxine

C8H6F2O2 — CID 58599177

IUPAC3,3-difluoro-2H-1,4-benzodioxine
SMILESFC1(F)COc2ccccc2O1
InChIInChI=1S/C8H6F2O2/c9-8(10)5-11-6-3-1-2-4-7(6)12-8/h1-4H,5H2
InChIKeyOCDAHVHSYALNHY-UHFFFAOYSA-N
MW172.13 g/mol
LogP2.05
Rot. Bonds

About 3,3-difluoro-2H-1,4-benzodioxine

3,3-difluoro-2H-1,4-benzodioxine (PubChem CID 58599177) has the molecular formula C8H6F2O2 and a molecular weight of 172.13 g/mol. Its IUPAC name is 3,3-difluoro-2H-1,4-benzodioxine.

Molecular Properties

Compound Name3,3-difluoro-2H-1,4-benzodioxine
PubChem CID58599177
Molecular FormulaC8H6F2O2
Molecular Weight172.13 g/mol
Exact Mass172.03
IUPAC Name3,3-difluoro-2H-1,4-benzodioxine
SMILESFC1(F)COc2ccccc2O1
InChIInChI=1S/C8H6F2O2/c9-8(10)5-11-6-3-1-2-4-7(6)12-8/h1-4H,5H2
InChIKeyOCDAHVHSYALNHY-UHFFFAOYSA-N
XLogP2.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2H-1,4-benzodioxine?
The IUPAC name of 3,3-difluoro-2H-1,4-benzodioxine (CID 58599177) is 3,3-difluoro-2H-1,4-benzodioxine.
What is the SMILES notation for 3,3-difluoro-2H-1,4-benzodioxine?
The canonical SMILES for 3,3-difluoro-2H-1,4-benzodioxine is FC1(F)COc2ccccc2O1.
What is the InChIKey of 3,3-difluoro-2H-1,4-benzodioxine?
The InChIKey is OCDAHVHSYALNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2/c9-8(10)5-11-6-3-1-2-4-7(6)12-8/h1-4H,5H2.
What are the key properties of 3,3-difluoro-2H-1,4-benzodioxine?
3,3-difluoro-2H-1,4-benzodioxine has a molecular weight of 172.13 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2H-1,4-benzodioxine is sourced from PubChem (CID 58599177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).