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

C9H6ClF3N2O — CID 171506455

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one
SMILESO=C1CC(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C9H6ClF3N2O/c10-7-3-6(4-1-5(16)2-4)14-8(15-7)9(11,12)13/h3-4H,1-2H2
InChIKeyUVKWQEOFJVZVSC-UHFFFAOYSA-N
MW250.61 g/mol
LogP2.60
Rot. Bonds1

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

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one (PubChem CID 171506455) has the molecular formula C9H6ClF3N2O and a molecular weight of 250.61 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one
PubChem CID171506455
Molecular FormulaC9H6ClF3N2O
Molecular Weight250.61 g/mol
Exact Mass250.01
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one
SMILESO=C1CC(c2cc(Cl)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C9H6ClF3N2O/c10-7-3-6(4-1-5(16)2-4)14-8(15-7)9(11,12)13/h3-4H,1-2H2
InChIKeyUVKWQEOFJVZVSC-UHFFFAOYSA-N
XLogP2.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.61
LogP ≤ 52.60
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]cyclobutan-1-one?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one (CID 171506455) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one is O=C1CC(c2cc(Cl)nc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one?
The InChIKey is UVKWQEOFJVZVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O/c10-7-3-6(4-1-5(16)2-4)14-8(15-7)9(11,12)13/h3-4H,1-2H2.
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]cyclobutan-1-one has a molecular weight of 250.61 g/mol, XLogP of 2.60, 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]cyclobutan-1-one is sourced from PubChem (CID 171506455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).