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

C18H10F7NO4 — CID 90363859

IUPAC1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H10F7NO4/c19-16(20,21)10-2-1-7-26-15(10)12(28)5-4-11(27)9-3-6-13-14(8-9)30-18(24,25)17(22,23)29-13/h1-3,6-8H,4-5H2
InChIKeyAMBVHOKWZDZHRZ-UHFFFAOYSA-N
MW437.27 g/mol
LogP4.90
Rot. Bonds5

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

1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 90363859) has the molecular formula C18H10F7NO4 and a molecular weight of 437.27 g/mol. Its IUPAC name is 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID90363859
Molecular FormulaC18H10F7NO4
Molecular Weight437.27 g/mol
Exact Mass437.05
IUPAC Name1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H10F7NO4/c19-16(20,21)10-2-1-7-26-15(10)12(28)5-4-11(27)9-3-6-13-14(8-9)30-18(24,25)17(22,23)29-13/h1-3,6-8H,4-5H2
InChIKeyAMBVHOKWZDZHRZ-UHFFFAOYSA-N
XLogP4.90
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 90363859) is 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is AMBVHOKWZDZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7NO4/c19-16(20,21)10-2-1-7-26-15(10)12(28)5-4-11(27)9-3-6-13-14(8-9)30-18(24,25)17(22,23)29-13/h1-3,6-8H,4-5H2.
What are the key properties of 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 437.27 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 90363859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).