3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one

C11H12F3NO2 — CID 135265126

IUPAC3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
SMILESCC(C)C(=O)COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3NO2/c1-7(2)8(16)6-17-10-5-3-4-9(15-10)11(12,13)14/h3-5,7H,6H2,1-2H3
InChIKeyHAVPSTTZACEWSA-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.70
Rot. Bonds4

About 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one

3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one (PubChem CID 135265126) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
PubChem CID135265126
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
SMILESCC(C)C(=O)COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3NO2/c1-7(2)8(16)6-17-10-5-3-4-9(15-10)11(12,13)14/h3-5,7H,6H2,1-2H3
InChIKeyHAVPSTTZACEWSA-UHFFFAOYSA-N
XLogP2.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]acetate
CID 138394699
phenyl 2-methyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 175166222
2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetaldehyde
CID 155753759
2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 67968360
(2R)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine
CID 99983296
1-[(2R)-2-methylmorpholin-4-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 97338117
1-(2,6-difluorophenoxy)-3-methylbutan-2-one
CID 81268709
1-[6-(trifluoromethyl)-2-pyridinyl]ethyl acetate
CID 174625621
2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
CID 123230614
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(trifluoromethyl)pyridine
CID 86810983
1-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 90100798
1-(2,4-dimethyl-6-piperidin-4-ylpyrimidin-5-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethanone;hydrochloride
CID 118378306

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The IUPAC name of 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one (CID 135265126) is 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one is CC(C)C(=O)COc1cccc(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The InChIKey is HAVPSTTZACEWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7(2)8(16)6-17-10-5-3-4-9(15-10)11(12,13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one has a molecular weight of 247.22 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one is sourced from PubChem (CID 135265126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).