3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one

C7H7F3N2O2 — CID 116622819

IUPAC3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCOC(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)14-4-3-12-5-11-2-1-6(12)13/h1-2,5H,3-4H2
InChIKeyXBWGDHCEJRYIRP-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.78
Rot. Bonds3

About 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one

3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (PubChem CID 116622819) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
PubChem CID116622819
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCOC(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)14-4-3-12-5-11-2-1-6(12)13/h1-2,5H,3-4H2
InChIKeyXBWGDHCEJRYIRP-UHFFFAOYSA-N
XLogP0.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one (CID 116622819) is 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one is O=c1ccncn1CCOC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
The InChIKey is XBWGDHCEJRYIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)14-4-3-12-5-11-2-1-6(12)13/h1-2,5H,3-4H2.
What are the key properties of 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one?
3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one has a molecular weight of 208.14 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 116622819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).