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

C16H24Cl2F3N3O — CID 119833280

IUPAC4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O.2ClH/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;2*1H
InChIKeyXKWZKGUGGMOCRT-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.93
Rot. Bonds5

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

4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119833280) has the molecular formula C16H24Cl2F3N3O and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119833280
Molecular FormulaC16H24Cl2F3N3O
Molecular Weight402.29 g/mol
Exact Mass401.12
IUPAC Name4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O.2ClH/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;2*1H
InChIKeyXKWZKGUGGMOCRT-UHFFFAOYSA-N
XLogP2.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.93
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
CID 119833281
[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;dihydrochloride
CID 119833272
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
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
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
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119833280) is 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is XKWZKGUGGMOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.2ClH/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;2*1H.
What are the key properties of 4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride?
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 402.29 g/mol, XLogP of 2.93, 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;dihydrochloride is sourced from PubChem (CID 119833280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).