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

C14H16ClFN2O2 — CID 64961468

IUPAC1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(c2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-7(2)12-14(20)18(8(3)13(19)17-12)11-5-4-9(16)6-10(11)15/h4-8,12H,1-3H3,(H,17,19)
InChIKeyQPNBDOWHFVTYQU-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.36
Rot. Bonds2

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

1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 64961468) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
PubChem CID64961468
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(c2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C14H16ClFN2O2/c1-7(2)12-14(20)18(8(3)13(19)17-12)11-5-4-9(16)6-10(11)15/h4-8,12H,1-3H3,(H,17,19)
InChIKeyQPNBDOWHFVTYQU-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-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 103481750
3-butan-2-yl-1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64965250
6-methyl-3-propan-2-yl-1-(4-propan-2-ylphenyl)piperazine-2,5-dione
CID 64956449
1-(2-ethoxyphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64957192
1-(2-chloro-4-fluorophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64961505
6-methyl-1-(4-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64959513
1-(2-bromo-4-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64962920
1-[(5-fluoro-2-methylphenyl)methyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 105375775
3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione
CID 79761004
6-methyl-1-(3-methylsulfanylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64961845
1-(5-bromo-2-fluorophenyl)-3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 64961174
3-tert-butyl-1-(2,4-difluorophenyl)-6-methylpiperazine-2,5-dione
CID 64957982

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione (CID 64961468) is 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione is CC(C)C1NC(=O)C(C)N(c2ccc(F)cc2Cl)C1=O.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is QPNBDOWHFVTYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-7(2)12-14(20)18(8(3)13(19)17-12)11-5-4-9(16)6-10(11)15/h4-8,12H,1-3H3,(H,17,19).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
1-(2-chloro-4-fluorophenyl)-6-methyl-3-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-(2-chloro-4-fluorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64961468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).