1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione

C13H14ClFN2O2 — CID 103041845

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)NCC(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O2/c1-13(2)12(19)16-6-11(18)17(13)7-8-3-4-10(15)9(14)5-8/h3-5H,6-7H2,1-2H3,(H,16,19)
InChIKeySBLSULHAGRSBBT-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.72
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione

1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione (PubChem CID 103041845) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
PubChem CID103041845
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)NCC(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O2/c1-13(2)12(19)16-6-11(18)17(13)7-8-3-4-10(15)9(14)5-8/h3-5H,6-7H2,1-2H3,(H,16,19)
InChIKeySBLSULHAGRSBBT-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 114861256
1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 64879908
1-[(2-chloro-5-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 102620914
1-[(3,5-dimethylphenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 64880486
1-[(3,4-dichlorophenyl)methyl]-6-ethyl-6-methylpiperazine-2,5-dione
CID 64879523
6-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64879937
1-[(2,3-difluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 64880676
1-[(3-chloro-4-fluorophenyl)methyl]piperazine-2,6-dione
CID 103040926
1-[(3-chlorophenyl)methyl]-6-ethyl-6-methylpiperazine-2,5-dione
CID 64880110
1-ethyl-6,6-dimethylpiperazine-2,5-dione
CID 64879711
6,6-diethyl-1-[(4-ethylphenyl)methyl]piperazine-2,5-dione
CID 64879343
1-[(3-chloro-4-fluorophenyl)methyl]-5-ethyl-2,2,5-trimethylpiperazine
CID 103041811

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione (CID 103041845) is 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione is CC1(C)C(=O)NCC(=O)N1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
The InChIKey is SBLSULHAGRSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-13(2)12(19)16-6-11(18)17(13)7-8-3-4-10(15)9(14)5-8/h3-5H,6-7H2,1-2H3,(H,16,19).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione has a molecular weight of 284.72 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 103041845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).