1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C17H11F4NO3S — CID 90363471

IUPAC1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1
InChIInChI=1S/C17H11F4NO3S/c18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11/h1-3,6-9H,4-5H2
InChIKeyHZNAFGYGKAAKCX-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.60
Rot. Bonds5

About 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 90363471) has the molecular formula C17H11F4NO3S and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID90363471
Molecular FormulaC17H11F4NO3S
Molecular Weight385.34 g/mol
Exact Mass385.04
IUPAC Name1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1
InChIInChI=1S/C17H11F4NO3S/c18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11/h1-3,6-9H,4-5H2
InChIKeyHZNAFGYGKAAKCX-UHFFFAOYSA-N
XLogP4.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.60
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-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 90363471) is 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is HZNAFGYGKAAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO3S/c18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11/h1-3,6-9H,4-5H2.
What are the key properties of 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 385.34 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).