2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole

C8H8F2O2 — CID 163443458

IUPAC2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole
SMILESCC1=C2OC(F)(F)OC2CC=C1
InChIInChI=1S/C8H8F2O2/c1-5-3-2-4-6-7(5)12-8(9,10)11-6/h2-3,6H,4H2,1H3
InChIKeyBANHMTSRORMOHG-UHFFFAOYSA-N
MW174.15 g/mol
LogP2.19
Rot. Bonds

About 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole

2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole (PubChem CID 163443458) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole
PubChem CID163443458
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole
SMILESCC1=C2OC(F)(F)OC2CC=C1
InChIInChI=1S/C8H8F2O2/c1-5-3-2-4-6-7(5)12-8(9,10)11-6/h2-3,6H,4H2,1H3
InChIKeyBANHMTSRORMOHG-UHFFFAOYSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole?
The IUPAC name of 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole (CID 163443458) is 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole.
What is the SMILES notation for 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole?
The canonical SMILES for 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole is CC1=C2OC(F)(F)OC2CC=C1.
What is the InChIKey of 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole?
The InChIKey is BANHMTSRORMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-5-3-2-4-6-7(5)12-8(9,10)11-6/h2-3,6H,4H2,1H3.
What are the key properties of 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole?
2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole has a molecular weight of 174.15 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-7-methyl-3a,4-dihydro-1,3-benzodioxole is sourced from PubChem (CID 163443458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).