2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone

C15H20F3N3O2 — CID 119932464

IUPAC2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H20F3N3O2/c1-20(11-14(22)21-7-5-19-6-8-21)10-12-3-2-4-13(9-12)23-15(16,17)18/h2-4,9,19H,5-8,10-11H2,1H3
InChIKeyAPRQLHCFITVEPT-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.45
Rot. Bonds5

About 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone

2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone (PubChem CID 119932464) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone
PubChem CID119932464
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H20F3N3O2/c1-20(11-14(22)21-7-5-19-6-8-21)10-12-3-2-4-13(9-12)23-15(16,17)18/h2-4,9,19H,5-8,10-11H2,1H3
InChIKeyAPRQLHCFITVEPT-UHFFFAOYSA-N
XLogP1.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62470919
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058429
3-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119345484
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone (CID 119932464) is 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone?
The InChIKey is APRQLHCFITVEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-20(11-14(22)21-7-5-19-6-8-21)10-12-3-2-4-13(9-12)23-15(16,17)18/h2-4,9,19H,5-8,10-11H2,1H3.
What are the key properties of 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone?
2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone has a molecular weight of 331.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 119932464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).