2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C12H12Cl2F3N3O — CID 735808

IUPAC2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H12Cl2F3N3O/c13-6-10(21)19-1-3-20(4-2-19)11-9(14)5-8(7-18-11)12(15,16)17/h5,7H,1-4,6H2
InChIKeyKLIHROVAEIKGPP-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.64
Rot. Bonds2

About 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 735808) has the molecular formula C12H12Cl2F3N3O and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID735808
Molecular FormulaC12H12Cl2F3N3O
Molecular Weight342.15 g/mol
Exact Mass341.03
IUPAC Name2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H12Cl2F3N3O/c13-6-10(21)19-1-3-20(4-2-19)11-9(14)5-8(7-18-11)12(15,16)17/h5,7H,1-4,6H2
InChIKeyKLIHROVAEIKGPP-UHFFFAOYSA-N
XLogP2.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-Pyridinyl)-4-(trichloroacetyl)piperazine
CID 885984
1-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 1473895
1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperazine
CID 667619
2-{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetic acid
CID 1477081
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-methylpropanamide
CID 1478431
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1H-pyrrole-2,5-dione
CID 1486292
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
2-Chloro-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide
CID 2773479
N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 2999184
N-(2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}ethyl)urea
CID 3822186
2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide
CID 3871588
Ethyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 4024930

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 735808) is 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CCl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is KLIHROVAEIKGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3N3O/c13-6-10(21)19-1-3-20(4-2-19)11-9(14)5-8(7-18-11)12(15,16)17/h5,7H,1-4,6H2.
What are the key properties of 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 342.15 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 735808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).