1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone

C8H7F3N2O2 — CID 19392516

IUPAC1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(OCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c1-5(14)7-12-3-2-6(13-7)15-4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyJTCSUOFZKXOAEZ-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.62
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone

1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone (PubChem CID 19392516) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone
PubChem CID19392516
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(OCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c1-5(14)7-12-3-2-6(13-7)15-4-8(9,10)11/h2-3H,4H2,1H3
InChIKeyJTCSUOFZKXOAEZ-UHFFFAOYSA-N
XLogP1.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone (CID 19392516) is 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone is CC(=O)c1nccc(OCC(F)(F)F)n1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone?
The InChIKey is JTCSUOFZKXOAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-5(14)7-12-3-2-6(13-7)15-4-8(9,10)11/h2-3H,4H2,1H3.
What are the key properties of 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone?
1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone has a molecular weight of 220.15 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanone is sourced from PubChem (CID 19392516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).