1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one

C12H13FO3 — CID 83988178

IUPAC1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc2c(cc1F)OCO2
InChIInChI=1S/C12H13FO3/c1-7(2)3-10(14)8-4-11-12(5-9(8)13)16-6-15-11/h4-5,7H,3,6H2,1-2H3
InChIKeyNTSUBPCOHKWAFJ-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.78
Rot. Bonds3

About 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one

1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one (PubChem CID 83988178) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
PubChem CID83988178
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc2c(cc1F)OCO2
InChIInChI=1S/C12H13FO3/c1-7(2)3-10(14)8-4-11-12(5-9(8)13)16-6-15-11/h4-5,7H,3,6H2,1-2H3
InChIKeyNTSUBPCOHKWAFJ-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one (CID 83988178) is 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one is CC(C)CC(=O)c1cc2c(cc1F)OCO2.
What is the InChIKey of 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one?
The InChIKey is NTSUBPCOHKWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-7(2)3-10(14)8-4-11-12(5-9(8)13)16-6-15-11/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one?
1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one has a molecular weight of 224.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 83988178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).