1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one

C15H20ClFN2O — CID 103039479

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
SMILESCN1CCN(C)C(CC(=O)Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O/c1-18-5-6-19(2)12(10-18)9-13(20)7-11-3-4-15(17)14(16)8-11/h3-4,8,12H,5-7,9-10H2,1-2H3
InChIKeyPZUYGYXRCGXNLY-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.23
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one

1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one (PubChem CID 103039479) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
PubChem CID103039479
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
SMILESCN1CCN(C)C(CC(=O)Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O/c1-18-5-6-19(2)12(10-18)9-13(20)7-11-3-4-15(17)14(16)8-11/h3-4,8,12H,5-7,9-10H2,1-2H3
InChIKeyPZUYGYXRCGXNLY-UHFFFAOYSA-N
XLogP2.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Chlorophenyl)-3-(piperidin-1-yl)propan-1-one
CID 268649
1-(4-Chlorophenyl)-3-(1-methylpiperidin-2-yl)propan-1-one
CID 13343850
1-(4-Chlorophenyl)-2-(1-methylpiperidin-2-yl)ethanone
CID 15487524
(3-Chlorophenyl)-(1-propyl-3-piperidyl)methanone
CID 121479155
Ethanone, 1-(4-(3-chlorophenyl)-1-(3-(4-methyl-1-piperazinyl)propyl)-4-piperidinyl)-, trihydrochloride
CID 43985
1-Butanone, 1-(4-(3-chlorophenyl)-1-(3-(4-methyl-1-piperazinyl)propyl)-4-piperidinyl)-, trihydrochloride
CID 43987
Substance S
CID 162827
1-(4-(3-Chlorophenyl)-1-(3-(4-methyl-1-piperazinyl)propyl)-4-piperidinyl)1-propanone 3HCl
CID 198378
1-(4-Chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-2-yl)ethanone
CID 44349939
2-(3-Chloro-4-fluorophenyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanone
CID 103039481
2-(3-Chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 103039492
2-(3-Chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
CID 103042615

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one (CID 103039479) is 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one is CN1CCN(C)C(CC(=O)Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
The InChIKey is PZUYGYXRCGXNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-18-5-6-19(2)12(10-18)9-13(20)7-11-3-4-15(17)14(16)8-11/h3-4,8,12H,5-7,9-10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one?
1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one has a molecular weight of 298.79 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one is sourced from PubChem (CID 103039479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).