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1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane

C20H20F3NO4 — CID 144689561

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane
SMILESCC.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14F3NO4.C2H6/c19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15;1-2/h1-3,6-7,10H,4-5,8-9H2;1-2H3
InChIKeyNVJNSHXKFPVKOX-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.74
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane (PubChem CID 144689561) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane
PubChem CID144689561
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane
SMILESCC.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14F3NO4.C2H6/c19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15;1-2/h1-3,6-7,10H,4-5,8-9H2;1-2H3
InChIKeyNVJNSHXKFPVKOX-UHFFFAOYSA-N
XLogP4.74
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane (CID 144689561) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane is CC.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane?
The InChIKey is NVJNSHXKFPVKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4.C2H6/c19-18(20,21)12-2-1-7-22-17(12)14(24)5-4-13(23)11-3-6-15-16(10-11)26-9-8-25-15;1-2/h1-3,6-7,10H,4-5,8-9H2;1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane has a molecular weight of 395.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;ethane is sourced from PubChem (CID 144689561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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