ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C18H16F4N2O4 — CID 144689599

IUPACethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCC.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H10F4N2O4.C2H6/c17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14;1-2/h1-2,5-8H,3-4H2;1-2H3
InChIKeyBHQKFPYGSPFVSD-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.31
Rot. Bonds5

About ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 144689599) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Nameethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID144689599
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Nameethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCC.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H10F4N2O4.C2H6/c17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14;1-2/h1-2,5-8H,3-4H2;1-2H3
InChIKeyBHQKFPYGSPFVSD-UHFFFAOYSA-N
XLogP4.31
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 144689599) is ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is CC.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is BHQKFPYGSPFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O4.C2H6/c17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14;1-2/h1-2,5-8H,3-4H2;1-2H3.
What are the key properties of ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 400.33 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 144689599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).