3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione

C15H18ClFN2O2 — CID 64965250

IUPAC3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(c2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-4-8(2)13-15(21)19(9(3)14(20)18-13)12-6-5-10(16)7-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,20)
InChIKeyUPQZYJIHIBLEQM-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.75
Rot. Bonds3

About 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione

3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione (PubChem CID 64965250) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione
PubChem CID64965250
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)C(C)N(c2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-4-8(2)13-15(21)19(9(3)14(20)18-13)12-6-5-10(16)7-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,20)
InChIKeyUPQZYJIHIBLEQM-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 64961174
3-butan-2-yl-6-methyl-1-(2-methylphenyl)piperazine-2,5-dione
CID 64959451
1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64961468
5-butan-2-yl-3-(2,5-dichlorophenyl)imidazolidine-2,4-dione
CID 106702943
1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64965226
1-(4-chloro-2-fluorophenyl)-3,6-diethylpiperazine-2,5-dione
CID 64965262
1-(2-fluoro-4-methylphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64959980
1-(2,5-dichlorophenyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 64961796
1-(4-chloro-2-fluorophenyl)-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 64965324
1-(2,5-dichlorophenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64961786
1-(4-chloro-2-fluorophenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64965252
3-butan-2-yl-1-[(2-chlorophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64901749

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione (CID 64965250) is 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione is CCC(C)C1NC(=O)C(C)N(c2ccc(Cl)cc2F)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione?
The InChIKey is UPQZYJIHIBLEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-4-8(2)13-15(21)19(9(3)14(20)18-13)12-6-5-10(16)7-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,20).
What are the key properties of 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione?
3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione has a molecular weight of 312.77 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64965250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).