1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone

C7H5F3N2O — CID 68756836

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O/c1-4(13)6-11-3-2-5(12-6)7(8,9)10/h2-3H,1H3
InChIKeyWZZBTVWLXJAMOQ-UHFFFAOYSA-N
MW190.12 g/mol
LogP1.70
Rot. Bonds1

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

1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone (PubChem CID 68756836) has the molecular formula C7H5F3N2O and a molecular weight of 190.12 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone
PubChem CID68756836
Molecular FormulaC7H5F3N2O
Molecular Weight190.12 g/mol
Exact Mass190.04
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O/c1-4(13)6-11-3-2-5(12-6)7(8,9)10/h2-3H,1H3
InChIKeyWZZBTVWLXJAMOQ-UHFFFAOYSA-N
XLogP1.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone (CID 68756836) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone is CC(=O)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone?
The InChIKey is WZZBTVWLXJAMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O/c1-4(13)6-11-3-2-5(12-6)7(8,9)10/h2-3H,1H3.
What are the key properties of 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone?
1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone has a molecular weight of 190.12 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyrimidin-2-yl]ethanone is sourced from PubChem (CID 68756836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).