3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one

C11H10ClF3N2O — CID 171506504

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H10ClF3N2O/c1-10(2)5(3-7(10)18)6-4-8(12)17-9(16-6)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyCELPXHTVBJQYAE-UHFFFAOYSA-N
MW278.66 g/mol
LogP3.23
Rot. Bonds1

About 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one (PubChem CID 171506504) has the molecular formula C11H10ClF3N2O and a molecular weight of 278.66 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one
PubChem CID171506504
Molecular FormulaC11H10ClF3N2O
Molecular Weight278.66 g/mol
Exact Mass278.04
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H10ClF3N2O/c1-10(2)5(3-7(10)18)6-4-8(12)17-9(16-6)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyCELPXHTVBJQYAE-UHFFFAOYSA-N
XLogP3.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one (CID 171506504) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one is CC1(C)C(=O)CC1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one?
The InChIKey is CELPXHTVBJQYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O/c1-10(2)5(3-7(10)18)6-4-8(12)17-9(16-6)11(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one has a molecular weight of 278.66 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 171506504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).