3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one

C13H15F3N2O2 — CID 63608349

IUPAC3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
SMILESCC1NCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H15F3N2O2/c1-9-12(19)18(7-6-17-9)8-10-2-4-11(5-3-10)20-13(14,15)16/h2-5,9,17H,6-8H2,1H3
InChIKeyAELOCJKUSJCZOD-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.91
Rot. Bonds3

About 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one

3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one (PubChem CID 63608349) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
PubChem CID63608349
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
SMILESCC1NCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H15F3N2O2/c1-9-12(19)18(7-6-17-9)8-10-2-4-11(5-3-10)20-13(14,15)16/h2-5,9,17H,6-8H2,1H3
InChIKeyAELOCJKUSJCZOD-UHFFFAOYSA-N
XLogP1.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258827
1-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 114933249
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 143188086
1-(2,3-dimethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120572097
2,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 64978933
3-ethyl-1-[(4-ethylphenyl)methyl]piperazin-2-one
CID 63601928
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
CID 56643326
1-[(3,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258782
1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 63606616
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 79370569

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
The IUPAC name of 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one (CID 63608349) is 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one is CC1NCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
The InChIKey is AELOCJKUSJCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-9-12(19)18(7-6-17-9)8-10-2-4-11(5-3-10)20-13(14,15)16/h2-5,9,17H,6-8H2,1H3.
What are the key properties of 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one has a molecular weight of 288.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 63608349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).