4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one

C11H13F3N2O — CID 58138264

IUPAC4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one
SMILESCC(=O)CC(C)(C)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O/c1-7(17)6-10(2,3)8-4-5-15-9(16-8)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyVVZGGCRETXVCKS-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.75
Rot. Bonds3

About 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one

4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one (PubChem CID 58138264) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one
PubChem CID58138264
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one
SMILESCC(=O)CC(C)(C)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O/c1-7(17)6-10(2,3)8-4-5-15-9(16-8)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyVVZGGCRETXVCKS-UHFFFAOYSA-N
XLogP2.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one?
The IUPAC name of 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one (CID 58138264) is 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one?
The canonical SMILES for 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one is CC(=O)CC(C)(C)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one?
The InChIKey is VVZGGCRETXVCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-7(17)6-10(2,3)8-4-5-15-9(16-8)11(12,13)14/h4-5H,6H2,1-3H3.
What are the key properties of 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one?
4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one has a molecular weight of 246.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one is sourced from PubChem (CID 58138264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).