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

C16H22F3N3O — CID 119833281

IUPAC4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
SMILESNCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)15(23)5-2-6-20/h1,3-4,11H,2,5-10,12,20H2
InChIKeyGJIMWWDPSPJZDD-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.09
Rot. Bonds5

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

4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 119833281) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
PubChem CID119833281
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
SMILESNCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)15(23)5-2-6-20/h1,3-4,11H,2,5-10,12,20H2
InChIKeyGJIMWWDPSPJZDD-UHFFFAOYSA-N
XLogP2.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
CID 9474424
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 86977859
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
CID 90903203
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one (CID 119833281) is 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one is NCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is GJIMWWDPSPJZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c17-16(18,19)14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)15(23)5-2-6-20/h1,3-4,11H,2,5-10,12,20H2.
What are the key properties of 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 329.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119833281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).