1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione

C16H11F2NO4 — CID 90355198

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F2NO4/c17-16(18)22-14-7-4-10(9-15(14)23-16)12(20)5-6-13(21)11-3-1-2-8-19-11/h1-4,7-9H,5-6H2
InChIKeyMENFJWGJEXJSRI-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.25
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione (PubChem CID 90355198) has the molecular formula C16H11F2NO4 and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione
PubChem CID90355198
Molecular FormulaC16H11F2NO4
Molecular Weight319.26 g/mol
Exact Mass319.07
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H11F2NO4/c17-16(18)22-14-7-4-10(9-15(14)23-16)12(20)5-6-13(21)11-3-1-2-8-19-11/h1-4,7-9H,5-6H2
InChIKeyMENFJWGJEXJSRI-UHFFFAOYSA-N
XLogP3.25
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione (CID 90355198) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione is O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione?
The InChIKey is MENFJWGJEXJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO4/c17-16(18)22-14-7-4-10(9-15(14)23-16)12(20)5-6-13(21)11-3-1-2-8-19-11/h1-4,7-9H,5-6H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione has a molecular weight of 319.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 90355198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).