1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one

C12H16F3NO — CID 164558718

IUPAC1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1cc(C(F)(F)F)cn(C(C)C)c1=O
InChIInChI=1S/C12H16F3NO/c1-7(2)10-5-9(12(13,14)15)6-16(8(3)4)11(10)17/h5-8H,1-4H3
InChIKeyZECKHQDOYNZTLT-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.57
Rot. Bonds2

About 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one

1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164558718) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID164558718
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)c1cc(C(F)(F)F)cn(C(C)C)c1=O
InChIInChI=1S/C12H16F3NO/c1-7(2)10-5-9(12(13,14)15)6-16(8(3)4)11(10)17/h5-8H,1-4H3
InChIKeyZECKHQDOYNZTLT-UHFFFAOYSA-N
XLogP3.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one (CID 164558718) is 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one is CC(C)c1cc(C(F)(F)F)cn(C(C)C)c1=O.
What is the InChIKey of 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZECKHQDOYNZTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-7(2)10-5-9(12(13,14)15)6-16(8(3)4)11(10)17/h5-8H,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one?
1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 247.26 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164558718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).