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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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).