2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride

C15H21ClF3N3O — CID 120703341

IUPAC2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C15H20F3N3O.ClH/c1-19-10-14(22)21-7-5-20(6-8-21)11-12-3-2-4-13(9-12)15(16,17)18;/h2-4,9,19H,5-8,10-11H2,1H3;1H
InChIKeyUDKIJYSQHXFIIH-UHFFFAOYSA-N
MW351.80 g/mol
LogP1.99
Rot. Bonds4

About 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride

2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120703341) has the molecular formula C15H21ClF3N3O and a molecular weight of 351.80 g/mol. Its IUPAC name is 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID120703341
Molecular FormulaC15H21ClF3N3O
Molecular Weight351.80 g/mol
Exact Mass351.13
IUPAC Name2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C15H20F3N3O.ClH/c1-19-10-14(22)21-7-5-20(6-8-21)11-12-3-2-4-13(9-12)15(16,17)18;/h2-4,9,19H,5-8,10-11H2,1H3;1H
InChIKeyUDKIJYSQHXFIIH-UHFFFAOYSA-N
XLogP1.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
5-bromo-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 24644287
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552757
N-[(2R)-3-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]acetamide
CID 9021256
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 86977859
[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
CID 9474424
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329525

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride (CID 120703341) is 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride is CNCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is UDKIJYSQHXFIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.ClH/c1-19-10-14(22)21-7-5-20(6-8-21)11-12-3-2-4-13(9-12)15(16,17)18;/h2-4,9,19H,5-8,10-11H2,1H3;1H.
What are the key properties of 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride?
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 351.80 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120703341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).