1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione

C15H18ClFN2O2 — CID 64962900

IUPAC1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(c2cccc(Cl)c2F)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-4-10-15(21)19(13(8(2)3)14(20)18-10)11-7-5-6-9(16)12(11)17/h5-8,10,13H,4H2,1-3H3,(H,18,20)
InChIKeyQIFXTPZTSFAEJU-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.75
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione

1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 64962900) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID64962900
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(c2cccc(Cl)c2F)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-4-10-15(21)19(13(8(2)3)14(20)18-10)11-7-5-6-9(16)12(11)17/h5-8,10,13H,4H2,1-3H3,(H,18,20)
InChIKeyQIFXTPZTSFAEJU-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-(2,4-difluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64957844
3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 79761878
1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 82749874
1-(2-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione
CID 64962495
3-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 107464996
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64903182
3-ethyl-6-propan-2-yl-1-pyrimidin-5-ylpiperazine-2,5-dione
CID 107590262
1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64902797
3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
3-ethyl-1-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901263
1-(3-fluoro-2-methylphenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64967227
1-(2-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64958037

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (CID 64962900) is 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is CCC1NC(=O)C(C(C)C)N(c2cccc(Cl)c2F)C1=O.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is QIFXTPZTSFAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-4-10-15(21)19(13(8(2)3)14(20)18-10)11-7-5-6-9(16)12(11)17/h5-8,10,13H,4H2,1-3H3,(H,18,20).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-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 1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64962900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).