1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one

C13H17FN2O — CID 66645523

IUPAC1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
SMILESCc1cc(F)ccc1N1CC(C)(C)NCC1=O
InChIInChI=1S/C13H17FN2O/c1-9-6-10(14)4-5-11(9)16-8-13(2,3)15-7-12(16)17/h4-6,15H,7-8H2,1-3H3
InChIKeyDATKOHJPEMDWAN-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.85
Rot. Bonds1

About 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one

1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one (PubChem CID 66645523) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
PubChem CID66645523
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
SMILESCc1cc(F)ccc1N1CC(C)(C)NCC1=O
InChIInChI=1S/C13H17FN2O/c1-9-6-10(14)4-5-11(9)16-8-13(2,3)15-7-12(16)17/h4-6,15H,7-8H2,1-3H3
InChIKeyDATKOHJPEMDWAN-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one (CID 66645523) is 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one is Cc1cc(F)ccc1N1CC(C)(C)NCC1=O.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
The InChIKey is DATKOHJPEMDWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-6-10(14)4-5-11(9)16-8-13(2,3)15-7-12(16)17/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one has a molecular weight of 236.29 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-5,5-dimethylpiperazin-2-one is sourced from PubChem (CID 66645523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).