1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C17H14F3NO3 — CID 90371171

IUPAC1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C17H14F3NO3/c1-24-15-7-3-2-5-11(15)13(22)8-9-14(23)16-12(17(18,19)20)6-4-10-21-16/h2-7,10H,8-9H2,1H3
InChIKeyXOQNSYAMUMDAHF-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.95
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 90371171) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID90371171
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C17H14F3NO3/c1-24-15-7-3-2-5-11(15)13(22)8-9-14(23)16-12(17(18,19)20)6-4-10-21-16/h2-7,10H,8-9H2,1H3
InChIKeyXOQNSYAMUMDAHF-UHFFFAOYSA-N
XLogP3.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxy-3-pyridinyl)-[2-(trifluoromethyl)phenyl]methanone
CID 105098109
methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 162621627
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90355469
(1R)-1-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethanol
CID 125145322
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
N-methoxymethanamine;3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 171925814
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyridine-2-carboxylic acid
CID 61396205
(Z)-1-(2-methoxyphenyl)-N-methylbut-2-en-1-imine;2-methyl-3-(trifluoromethyl)pyridine
CID 142975683
1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 90371163
4-hydroxy-1-(3-methyl-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butan-1-one
CID 162572626

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 90371171) is 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1ncccc1C(F)(F)F.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is XOQNSYAMUMDAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-24-15-7-3-2-5-11(15)13(22)8-9-14(23)16-12(17(18,19)20)6-4-10-21-16/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 337.30 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 90371171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).