3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one

C10H7F3O3 — CID 146313281

IUPAC3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one
SMILESO=C(CC1Oc2ccccc2O1)C(F)(F)F
InChIInChI=1S/C10H7F3O3/c11-10(12,13)8(14)5-9-15-6-3-1-2-4-7(6)16-9/h1-4,9H,5H2
InChIKeyFLXWGWGPKRGWKX-UHFFFAOYSA-N
MW232.16 g/mol
LogP2.31
Rot. Bonds2

About 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one

3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one (PubChem CID 146313281) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one
PubChem CID146313281
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one
SMILESO=C(CC1Oc2ccccc2O1)C(F)(F)F
InChIInChI=1S/C10H7F3O3/c11-10(12,13)8(14)5-9-15-6-3-1-2-4-7(6)16-9/h1-4,9H,5H2
InChIKeyFLXWGWGPKRGWKX-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one (CID 146313281) is 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one is O=C(CC1Oc2ccccc2O1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one?
The InChIKey is FLXWGWGPKRGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c11-10(12,13)8(14)5-9-15-6-3-1-2-4-7(6)16-9/h1-4,9H,5H2.
What are the key properties of 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one?
3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one has a molecular weight of 232.16 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-2-yl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 146313281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).