1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C18H12F3NO3 — CID 90371163

IUPAC1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2occc2c1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16/h1-3,6-10H,4-5H2
InChIKeyMLFYXQAPJKFDPF-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.69
Rot. Bonds5

About 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 90371163) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID90371163
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2occc2c1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16/h1-3,6-10H,4-5H2
InChIKeyMLFYXQAPJKFDPF-UHFFFAOYSA-N
XLogP4.69
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 90371163) is 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2occc2c1.
What is the InChIKey of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is MLFYXQAPJKFDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16/h1-3,6-10H,4-5H2.
What are the key properties of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 347.29 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 90371163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).