1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one

C11H11F4NO — CID 142587135

IUPAC1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccnc(C(F)(F)F)c1F
InChIInChI=1S/C11H11F4NO/c1-3-6(2)9(17)7-4-5-16-10(8(7)12)11(13,14)15/h4-6H,3H2,1-2H3
InChIKeyIUHZWCAUOUTOEV-UHFFFAOYSA-N
MW249.21 g/mol
LogP3.47
Rot. Bonds3

About 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one

1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one (PubChem CID 142587135) has the molecular formula C11H11F4NO and a molecular weight of 249.21 g/mol. Its IUPAC name is 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one
PubChem CID142587135
Molecular FormulaC11H11F4NO
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Name1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccnc(C(F)(F)F)c1F
InChIInChI=1S/C11H11F4NO/c1-3-6(2)9(17)7-4-5-16-10(8(7)12)11(13,14)15/h4-6H,3H2,1-2H3
InChIKeyIUHZWCAUOUTOEV-UHFFFAOYSA-N
XLogP3.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one?
The IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one (CID 142587135) is 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one is CCC(C)C(=O)c1ccnc(C(F)(F)F)c1F.
What is the InChIKey of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one?
The InChIKey is IUHZWCAUOUTOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO/c1-3-6(2)9(17)7-4-5-16-10(8(7)12)11(13,14)15/h4-6H,3H2,1-2H3.
What are the key properties of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one?
1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one has a molecular weight of 249.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one is sourced from PubChem (CID 142587135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).