6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C6H4ClF3N2O — CID 114582055

IUPAC6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC(F)(F)F
InChIInChI=1S/C6H4ClF3N2O/c7-4-1-5(13)12(3-11-4)2-6(8,9)10/h1,3H,2H2
InChIKeyOMWPZBOLJLNBHS-UHFFFAOYSA-N
MW212.56 g/mol
LogP1.46
Rot. Bonds1

About 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 114582055) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID114582055
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CC(F)(F)F
InChIInChI=1S/C6H4ClF3N2O/c7-4-1-5(13)12(3-11-4)2-6(8,9)10/h1,3H,2H2
InChIKeyOMWPZBOLJLNBHS-UHFFFAOYSA-N
XLogP1.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 114582055) is 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is O=c1cc(Cl)ncn1CC(F)(F)F.
What is the InChIKey of 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is OMWPZBOLJLNBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c7-4-1-5(13)12(3-11-4)2-6(8,9)10/h1,3H,2H2.
What are the key properties of 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 212.56 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 114582055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).