1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C18H13F4NO4 — CID 90363853

IUPAC1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H13F4NO4/c1-10-3-2-8-23-16(10)13(25)6-5-12(24)11-4-7-14-15(9-11)27-18(21,22)17(19,20)26-14/h2-4,7-9H,5-6H2,1H3
InChIKeySUSQIAQHXZXVHL-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.19
Rot. Bonds5

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

1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 90363853) has the molecular formula C18H13F4NO4 and a molecular weight of 383.30 g/mol. Its IUPAC name is 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID90363853
Molecular FormulaC18H13F4NO4
Molecular Weight383.30 g/mol
Exact Mass383.08
IUPAC Name1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESCc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H13F4NO4/c1-10-3-2-8-23-16(10)13(25)6-5-12(24)11-4-7-14-15(9-11)27-18(21,22)17(19,20)26-14/h2-4,7-9H,5-6H2,1H3
InChIKeySUSQIAQHXZXVHL-UHFFFAOYSA-N
XLogP4.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.19
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-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 90363853) is 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is SUSQIAQHXZXVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4NO4/c1-10-3-2-8-23-16(10)13(25)6-5-12(24)11-4-7-14-15(9-11)27-18(21,22)17(19,20)26-14/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 383.30 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).