1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one

C9H10F3NO — CID 90423696

IUPAC1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one
SMILESCC(C)(n1ccc(=O)cc1)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-8(2,9(10,11)12)13-5-3-7(14)4-6-13/h3-6H,1-2H3
InChIKeyHWFOSGWFUJGUCA-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.15
Rot. Bonds1

About 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one

1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one (PubChem CID 90423696) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one.

Molecular Properties

Compound Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one
PubChem CID90423696
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one
SMILESCC(C)(n1ccc(=O)cc1)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-8(2,9(10,11)12)13-5-3-7(14)4-6-13/h3-6H,1-2H3
InChIKeyHWFOSGWFUJGUCA-UHFFFAOYSA-N
XLogP2.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one?
The IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one (CID 90423696) is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one.
What is the SMILES notation for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one?
The canonical SMILES for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one is CC(C)(n1ccc(=O)cc1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one?
The InChIKey is HWFOSGWFUJGUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-8(2,9(10,11)12)13-5-3-7(14)4-6-13/h3-6H,1-2H3.
What are the key properties of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one?
1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one has a molecular weight of 205.18 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-one is sourced from PubChem (CID 90423696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).