1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione

C14H15Cl2FN2O2 — CID 107580227

IUPAC1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C14H15Cl2FN2O2/c1-4-14(3)13(21)19(7(2)12(20)18-14)8-5-9(15)11(17)10(16)6-8/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyXSVYVGDPHKJVCN-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.15
Rot. Bonds2

About 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione

1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione (PubChem CID 107580227) has the molecular formula C14H15Cl2FN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
PubChem CID107580227
Molecular FormulaC14H15Cl2FN2O2
Molecular Weight333.19 g/mol
Exact Mass332.05
IUPAC Name1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2cc(Cl)c(F)c(Cl)c2)C1=O
InChIInChI=1S/C14H15Cl2FN2O2/c1-4-14(3)13(21)19(7(2)12(20)18-14)8-5-9(15)11(17)10(16)6-8/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyXSVYVGDPHKJVCN-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,6-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 83075422
1-(2-chloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64961505
3-ethyl-1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64955381
3-ethyl-3,6-dimethyl-1-(2,4,5-trichlorophenyl)piperazine-2,5-dione
CID 64962096
3-ethyl-3,6-dimethyl-1-(4-methylsulfanylphenyl)piperazine-2,5-dione
CID 64962248
1-(3,5-difluorophenyl)-3,3-diethyl-6-methylpiperazine-2,5-dione
CID 64958952
1-(3-bromo-5-methoxyphenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 82860800
1-(3-chloro-5-fluorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 107370927
1-(2-bromo-5-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107640312
1-(4-bromo-2,5-difluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107608176
1-(4-bromo-2-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64962263
3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione
CID 79771236

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione (CID 107580227) is 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione is CCC1(C)NC(=O)C(C)N(c2cc(Cl)c(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is XSVYVGDPHKJVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN2O2/c1-4-14(3)13(21)19(7(2)12(20)18-14)8-5-9(15)11(17)10(16)6-8/h5-7H,4H2,1-3H3,(H,18,20).
What are the key properties of 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione?
1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 333.19 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 107580227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).