1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C12H13ClF3N3O — CID 58181341

IUPAC1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C12H13ClF3N3O/c1-8(20)18-4-6-19(7-5-18)10-3-2-9(11(13)17-10)12(14,15)16/h2-3H,4-7H2,1H3
InChIKeyLRPYNIOJSMJZQK-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.42
Rot. Bonds1

About 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 58181341) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID58181341
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C12H13ClF3N3O/c1-8(20)18-4-6-19(7-5-18)10-3-2-9(11(13)17-10)12(14,15)16/h2-3H,4-7H2,1H3
InChIKeyLRPYNIOJSMJZQK-UHFFFAOYSA-N
XLogP2.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 58181341) is 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1.
What is the InChIKey of 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is LRPYNIOJSMJZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-8(20)18-4-6-19(7-5-18)10-3-2-9(11(13)17-10)12(14,15)16/h2-3H,4-7H2,1H3.
What are the key properties of 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 307.70 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58181341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).