3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one

C9H16ClFN2O — CID 121201944

IUPAC3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCN(CCF)CC1
InChIInChI=1S/C9H16ClFN2O/c10-2-1-9(14)13-7-5-12(4-3-11)6-8-13/h1-8H2
InChIKeyNFFXBIOKWGRRJS-UHFFFAOYSA-N
MW222.69 g/mol
LogP0.73
Rot. Bonds4

About 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one

3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one (PubChem CID 121201944) has the molecular formula C9H16ClFN2O and a molecular weight of 222.69 g/mol. Its IUPAC name is 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
PubChem CID121201944
Molecular FormulaC9H16ClFN2O
Molecular Weight222.69 g/mol
Exact Mass222.09
IUPAC Name3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCN(CCF)CC1
InChIInChI=1S/C9H16ClFN2O/c10-2-1-9(14)13-7-5-12(4-3-11)6-8-13/h1-8H2
InChIKeyNFFXBIOKWGRRJS-UHFFFAOYSA-N
XLogP0.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.69
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-[4-(2-fluoroethyl)piperazin-1-yl]ethanone
CID 119104737
1-[4-(2-fluoroethyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 121201948
3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567622
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
CID 61042593
3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one
CID 121203165
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
CID 115534236
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
3-chloro-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90561527
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-propylacetamide
CID 54874647
1-[4-(2-chloroethyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 112603944
2-amino-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 59935068

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one (CID 121201944) is 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one is O=C(CCCl)N1CCN(CCF)CC1.
What is the InChIKey of 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
The InChIKey is NFFXBIOKWGRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClFN2O/c10-2-1-9(14)13-7-5-12(4-3-11)6-8-13/h1-8H2.
What are the key properties of 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one?
3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one has a molecular weight of 222.69 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 121201944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).