1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione

C16H20ClFN2O3 — CID 137467859

IUPAC1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione
SMILESCOC(CC(C)=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-11(21)9-15(23-2)16(22)20-7-5-19(6-8-20)12-3-4-14(18)13(17)10-12/h3-4,10,15H,5-9H2,1-2H3
InChIKeyDJDQVVGFFWDDKD-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.12
Rot. Bonds5

About 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione

1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione (PubChem CID 137467859) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione
PubChem CID137467859
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione
SMILESCOC(CC(C)=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-11(21)9-15(23-2)16(22)20-7-5-19(6-8-20)12-3-4-14(18)13(17)10-12/h3-4,10,15H,5-9H2,1-2H3
InChIKeyDJDQVVGFFWDDKD-UHFFFAOYSA-N
XLogP2.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 74235574
N-(4-acetamidophenyl)-4-(3-chloro-4-fluorophenyl)piperazine-1-carboxamide
CID 113113323
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147360
1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 157058108
4-(3-chloro-4-fluorophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112138
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-ethylpentane-1,4-dione
CID 121448950
2-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(2-methoxyphenyl)pyridazin-3-one
CID 121050754
5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 137467951
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 137429725
5-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 71778354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione (CID 137467859) is 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione is COC(CC(C)=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione?
The InChIKey is DJDQVVGFFWDDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-11(21)9-15(23-2)16(22)20-7-5-19(6-8-20)12-3-4-14(18)13(17)10-12/h3-4,10,15H,5-9H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione?
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione has a molecular weight of 342.80 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione is sourced from PubChem (CID 137467859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).