6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole

C9H10F2O2 — CID 152797213

IUPAC6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole
SMILESCCC1=CC2=C(CC1)OC(F)(F)O2
InChIInChI=1S/C9H10F2O2/c1-2-6-3-4-7-8(5-6)13-9(10,11)12-7/h5H,2-4H2,1H3
InChIKeySMJQCMVZTFRBFS-UHFFFAOYSA-N
MW188.17 g/mol
LogP2.93
Rot. Bonds1

About 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole

6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole (PubChem CID 152797213) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole
PubChem CID152797213
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole
SMILESCCC1=CC2=C(CC1)OC(F)(F)O2
InChIInChI=1S/C9H10F2O2/c1-2-6-3-4-7-8(5-6)13-9(10,11)12-7/h5H,2-4H2,1H3
InChIKeySMJQCMVZTFRBFS-UHFFFAOYSA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole?
The IUPAC name of 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole (CID 152797213) is 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole.
What is the SMILES notation for 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole?
The canonical SMILES for 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole is CCC1=CC2=C(CC1)OC(F)(F)O2.
What is the InChIKey of 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole?
The InChIKey is SMJQCMVZTFRBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-2-6-3-4-7-8(5-6)13-9(10,11)12-7/h5H,2-4H2,1H3.
What are the key properties of 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole?
6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole has a molecular weight of 188.17 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole is sourced from PubChem (CID 152797213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).