3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one

C17H24F3N2O+ — CID 7065674

IUPAC3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O/c1-13(2)10-16(23)22-8-6-21(7-9-22)12-14-4-3-5-15(11-14)17(18,19)20/h3-5,11,13H,6-10,12H2,1-2H3/p+1
InChIKeyBEDSRXCWDSULLG-UHFFFAOYSA-O
MW329.39 g/mol
LogP1.98
Rot. Bonds4

About 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one

3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one (PubChem CID 7065674) has the molecular formula C17H24F3N2O+ and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
PubChem CID7065674
Molecular FormulaC17H24F3N2O+
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O/c1-13(2)10-16(23)22-8-6-21(7-9-22)12-14-4-3-5-15(11-14)17(18,19)20/h3-5,11,13H,6-10,12H2,1-2H3/p+1
InChIKeyBEDSRXCWDSULLG-UHFFFAOYSA-O
XLogP1.98
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one with MolForge

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Related Compounds

3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
CID 9021245
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 9021239
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one (CID 7065674) is 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one is CC(C)CC(=O)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one?
The InChIKey is BEDSRXCWDSULLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23F3N2O/c1-13(2)10-16(23)22-8-6-21(7-9-22)12-14-4-3-5-15(11-14)17(18,19)20/h3-5,11,13H,6-10,12H2,1-2H3/p+1.
What are the key properties of 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one?
3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one has a molecular weight of 329.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one is sourced from PubChem (CID 7065674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).