2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone

C12H15ClFN3O — CID 166427945

IUPAC2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(C(F)Cl)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C12H15ClFN3O/c13-11(14)12(18)17-7-5-16(6-8-17)9-10-3-1-2-4-15-10/h1-4,11H,5-9H2
InChIKeyILVZRHGQOXMSOZ-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.26
Rot. Bonds3

About 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone

2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 166427945) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID166427945
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC Name2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(C(F)Cl)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C12H15ClFN3O/c13-11(14)12(18)17-7-5-16(6-8-17)9-10-3-1-2-4-15-10/h1-4,11H,5-9H2
InChIKeyILVZRHGQOXMSOZ-UHFFFAOYSA-N
XLogP1.26
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 51.26
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

2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
2-(aminomethyl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 65230073
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
1-(4-benzylpiperazin-1-yl)-2-phenyl-3-pyridin-2-ylpropan-1-one
CID 110411945
2-amino-4-methoxy-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 62473760
(2R)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044311
2-amino-2-(oxan-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 120801574
[4-(difluoromethylsulfonyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 34477179
2-(cyclopropylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 60938982
2-hydroxyethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 79345467
N-[3-(difluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 86797210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone (CID 166427945) is 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone is O=C(C(F)Cl)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is ILVZRHGQOXMSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O/c13-11(14)12(18)17-7-5-16(6-8-17)9-10-3-1-2-4-15-10/h1-4,11H,5-9H2.
What are the key properties of 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 271.72 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 166427945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).