3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione

C14H16ClFN2O2 — CID 107531624

IUPAC3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-3-8(2)13-14(20)18(7-12(19)17-13)11-6-9(16)4-5-10(11)15/h4-6,8,13H,3,7H2,1-2H3,(H,17,19)
InChIKeyOFQJQFVXCIKFRS-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.36
Rot. Bonds3

About 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione

3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione (PubChem CID 107531624) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione
PubChem CID107531624
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-3-8(2)13-14(20)18(7-12(19)17-13)11-6-9(16)4-5-10(11)15/h4-6,8,13H,3,7H2,1-2H3,(H,17,19)
InChIKeyOFQJQFVXCIKFRS-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
CID 64962602
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione
CID 64963427
3-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64878994
1-(2-chloro-5-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione
CID 107531619
3-butan-2-yl-1-(2,6-difluorophenyl)piperazine-2,5-dione
CID 64960024
1-(2,4-difluorophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64957903
1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64957960
3-butan-2-yl-1-(4-methyl-3-pyridinyl)piperazine-2,5-dione
CID 64970698
3-butan-2-yl-1-(4-fluoro-3-methoxyphenyl)piperazine-2,5-dione
CID 114840990
3-butan-2-yl-1-(3-ethylphenyl)piperazine-2,5-dione
CID 64959213
1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione
CID 107580171
1-(2-chloro-5-fluorophenyl)-3,3-diethylpiperazine-2,5-dione
CID 107531646

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione (CID 107531624) is 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione is CCC(C)C1NC(=O)CN(c2cc(F)ccc2Cl)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione?
The InChIKey is OFQJQFVXCIKFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-3-8(2)13-14(20)18(7-12(19)17-13)11-6-9(16)4-5-10(11)15/h4-6,8,13H,3,7H2,1-2H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione?
3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione has a molecular weight of 298.75 g/mol, XLogP of 2.36, 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-(2-chloro-5-fluorophenyl)piperazine-2,5-dione is sourced from PubChem (CID 107531624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).