1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

C14H16ClFN2O2 — CID 64964857

IUPAC1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)9-4-5-10(15)11(16)6-9/h4-8,12H,1-3H3,(H,17,19)
InChIKeyGRMJUVATWPUASY-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.36
Rot. Bonds2

About 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 64964857) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID64964857
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)9-4-5-10(15)11(16)6-9/h4-8,12H,1-3H3,(H,17,19)
InChIKeyGRMJUVATWPUASY-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 104781847
1-(3-chloro-5-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 107370915
3-methyl-1-(3-methylphenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64959566
1-(2-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64958037
1-(4-chloro-3-fluorophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64964838
3-methyl-6-propan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
CID 66354371
1-(3-fluoro-2-methylphenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64967227
3-methyl-1-(5-methyl-3-pyridinyl)-6-propan-2-ylpiperazine-2,5-dione
CID 107587007
1-(4-chloro-3-methoxyphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 107623473
3-methyl-6-propan-2-yl-1-(1-propan-2-ylpyrazol-4-yl)piperazine-2,5-dione
CID 64970255
1-[(2-fluorophenyl)methyl]-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64874080
1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 65429760

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (CID 64964857) is 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is CC1NC(=O)C(C(C)C)N(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is GRMJUVATWPUASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)9-4-5-10(15)11(16)6-9/h4-8,12H,1-3H3,(H,17,19).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 298.75 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64964857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).