2,2,5-trifluoro-1,3-benzodioxole

C7H3F3O2 — CID 2776987

IUPAC2,2,5-trifluoro-1,3-benzodioxole
SMILESFc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
InChIKeySNHQSYSJSWODIQ-UHFFFAOYSA-N
MW176.09 g/mol
LogP2.15
Rot. Bonds

About 2,2,5-trifluoro-1,3-benzodioxole

2,2,5-trifluoro-1,3-benzodioxole (PubChem CID 2776987) has the molecular formula C7H3F3O2 and a molecular weight of 176.09 g/mol. Its IUPAC name is 2,2,5-trifluoro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2,5-trifluoro-1,3-benzodioxole
PubChem CID2776987
Molecular FormulaC7H3F3O2
Molecular Weight176.09 g/mol
Exact Mass176.01
IUPAC Name2,2,5-trifluoro-1,3-benzodioxole
SMILESFc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
InChIKeySNHQSYSJSWODIQ-UHFFFAOYSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.09
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trifluoro-1,3-benzodioxole?
The IUPAC name of 2,2,5-trifluoro-1,3-benzodioxole (CID 2776987) is 2,2,5-trifluoro-1,3-benzodioxole.
What is the SMILES notation for 2,2,5-trifluoro-1,3-benzodioxole?
The canonical SMILES for 2,2,5-trifluoro-1,3-benzodioxole is Fc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2,5-trifluoro-1,3-benzodioxole?
The InChIKey is SNHQSYSJSWODIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H.
What are the key properties of 2,2,5-trifluoro-1,3-benzodioxole?
2,2,5-trifluoro-1,3-benzodioxole has a molecular weight of 176.09 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trifluoro-1,3-benzodioxole is sourced from PubChem (CID 2776987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).