5-fluoro-2,2-dimethyl-1,3-benzodioxole

C9H9FO2 — CID 18966282

IUPAC5-fluoro-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2ccc(F)cc2O1
InChIInChI=1S/C9H9FO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-5H,1-2H3
InChIKeyYRBMKKTXTVYSAW-UHFFFAOYSA-N
MW168.17 g/mol
LogP2.33
Rot. Bonds

About 5-fluoro-2,2-dimethyl-1,3-benzodioxole

5-fluoro-2,2-dimethyl-1,3-benzodioxole (PubChem CID 18966282) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 5-fluoro-2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-fluoro-2,2-dimethyl-1,3-benzodioxole
PubChem CID18966282
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name5-fluoro-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2ccc(F)cc2O1
InChIInChI=1S/C9H9FO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-5H,1-2H3
InChIKeyYRBMKKTXTVYSAW-UHFFFAOYSA-N
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of 5-fluoro-2,2-dimethyl-1,3-benzodioxole (CID 18966282) is 5-fluoro-2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 5-fluoro-2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for 5-fluoro-2,2-dimethyl-1,3-benzodioxole is CC1(C)Oc2ccc(F)cc2O1.
What is the InChIKey of 5-fluoro-2,2-dimethyl-1,3-benzodioxole?
The InChIKey is YRBMKKTXTVYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-5H,1-2H3.
What are the key properties of 5-fluoro-2,2-dimethyl-1,3-benzodioxole?
5-fluoro-2,2-dimethyl-1,3-benzodioxole has a molecular weight of 168.17 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 18966282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).