1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione

C15H18ClFN2O2 — CID 102862934

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)(C)N(Cc2cccc(Cl)c2F)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-4-11-13(20)19(15(2,3)14(21)18-11)8-9-6-5-7-10(16)12(9)17/h5-7,11H,4,8H2,1-3H3,(H,18,21)
InChIKeyKHKCFWWXFXTRAD-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.49
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione

1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione (PubChem CID 102862934) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
PubChem CID102862934
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C)(C)N(Cc2cccc(Cl)c2F)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-4-11-13(20)19(15(2,3)14(21)18-11)8-9-6-5-7-10(16)12(9)17/h5-7,11H,4,8H2,1-3H3,(H,18,21)
InChIKeyKHKCFWWXFXTRAD-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione
CID 64901100
3-ethyl-1-[(3-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 64902816
3-ethyl-6,6-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]piperazine-2,5-dione
CID 82870547
1-[(2-chloro-3-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 112654479
3-ethyl-6,6-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine-2,5-dione
CID 79260905
3-ethyl-1-(2-fluoroethyl)-6,6-dimethylpiperazine-2,5-dione
CID 80696451
3-ethyl-6,6-dimethyl-1-(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 64901097
1-[(2-fluorophenyl)methyl]-3,6,6-trimethylpiperazine-2,5-dione
CID 64875282
3-ethyl-6,6-dimethyl-1-pentylpiperazine-2,5-dione
CID 64903586
3-ethyl-6,6-dimethyl-1-(2-pyrazol-1-ylethyl)piperazine-2,5-dione
CID 64901859
3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107119968
1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64962900

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione (CID 102862934) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione is CCC1NC(=O)C(C)(C)N(Cc2cccc(Cl)c2F)C1=O.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
The InChIKey is KHKCFWWXFXTRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-4-11-13(20)19(15(2,3)14(21)18-11)8-9-6-5-7-10(16)12(9)17/h5-7,11H,4,8H2,1-3H3,(H,18,21).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione?
1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione has a molecular weight of 312.77 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-ethyl-6,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 102862934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).