2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone

C12H14ClFN2O — CID 43822500

IUPAC2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C12H14ClFN2O/c13-9-12(17)16-6-4-15(5-7-16)11-3-1-2-10(14)8-11/h1-3,8H,4-7,9H2
InChIKeyBWTGBOPGYRCBAV-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.71
Rot. Bonds2

About 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 43822500) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID43822500
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C12H14ClFN2O/c13-9-12(17)16-6-4-15(5-7-16)11-3-1-2-10(14)8-11/h1-3,8H,4-7,9H2
InChIKeyBWTGBOPGYRCBAV-UHFFFAOYSA-N
XLogP1.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.71
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-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
8-[4-(3-fluorophenyl)piperazin-1-yl]-N-hydroxy-8-oxooctanamide
CID 10126038
N-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N'-propan-2-yloxamide
CID 113097711
[4-(3-fluorophenyl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 110869127
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluoroanilino)ethanone
CID 109004385
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113075538
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
N-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-propylsulfonylformamide
CID 113097715
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 167917546
N-[3-(dimethylamino)propyl]-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113106335

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone (CID 43822500) is 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is BWTGBOPGYRCBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-9-12(17)16-6-4-15(5-7-16)11-3-1-2-10(14)8-11/h1-3,8H,4-7,9H2.
What are the key properties of 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 256.71 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43822500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).