1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C11H12BrF3N4O — CID 142746828

IUPAC1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(Br)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H12BrF3N4O/c1-7(20)18-2-4-19(5-3-18)10-16-6-8(12)9(17-10)11(13,14)15/h6H,2-5H2,1H3
InChIKeyIWBNZIJIRLKKNH-UHFFFAOYSA-N
MW353.14 g/mol
LogP1.93
Rot. Bonds1

About 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 142746828) has the molecular formula C11H12BrF3N4O and a molecular weight of 353.14 g/mol. Its IUPAC name is 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID142746828
Molecular FormulaC11H12BrF3N4O
Molecular Weight353.14 g/mol
Exact Mass352.01
IUPAC Name1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(Br)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H12BrF3N4O/c1-7(20)18-2-4-19(5-3-18)10-16-6-8(12)9(17-10)11(13,14)15/h6H,2-5H2,1H3
InChIKeyIWBNZIJIRLKKNH-UHFFFAOYSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 142746828) is 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(Br)c(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is IWBNZIJIRLKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4O/c1-7(20)18-2-4-19(5-3-18)10-16-6-8(12)9(17-10)11(13,14)15/h6H,2-5H2,1H3.
What are the key properties of 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 353.14 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142746828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).