1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C11H12ClF3N4O — CID 114562180

IUPAC1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C11H12ClF3N4O/c1-7(20)18-2-4-19(5-3-18)9-6-8(11(13,14)15)16-10(12)17-9/h6H,2-5H2,1H3
InChIKeyYMGDRURBSKZWFZ-UHFFFAOYSA-N
MW308.69 g/mol
LogP1.82
Rot. Bonds1

About 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 114562180) has the molecular formula C11H12ClF3N4O and a molecular weight of 308.69 g/mol. Its IUPAC name is 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID114562180
Molecular FormulaC11H12ClF3N4O
Molecular Weight308.69 g/mol
Exact Mass308.07
IUPAC Name1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C11H12ClF3N4O/c1-7(20)18-2-4-19(5-3-18)9-6-8(11(13,14)15)16-10(12)17-9/h6H,2-5H2,1H3
InChIKeyYMGDRURBSKZWFZ-UHFFFAOYSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-tert-butylpiperidin-1-yl)-2-chloro-6-(trifluoromethyl)pyrimidine
CID 114562532
2-chloro-4-(4-cyclopropylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562342
2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 114562711
methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate
CID 175435436
ethyl 4-[4,6-bis(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 2747411
2-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)propan-2-ol
CID 87522921
1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine
CID 114562722
3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 114562738
2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133310194
1-[4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80947995
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
CID 91631591
furan-3-yl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631637

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 114562180) is 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1.
What is the InChIKey of 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is YMGDRURBSKZWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O/c1-7(20)18-2-4-19(5-3-18)9-6-8(11(13,14)15)16-10(12)17-9/h6H,2-5H2,1H3.
What are the key properties of 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 308.69 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 114562180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).