3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride

C11H22Cl2F3N3O — CID 120502681

IUPAC3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C11H20F3N3O.2ClH/c1-8(9(2)15)10(18)17-5-3-16(4-6-17)7-11(12,13)14;;/h8-9H,3-7,15H2,1-2H3;2*1H
InChIKeyZGKFDVONHCAPFF-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.52
Rot. Bonds3

About 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 120502681) has the molecular formula C11H22Cl2F3N3O and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID120502681
Molecular FormulaC11H22Cl2F3N3O
Molecular Weight340.22 g/mol
Exact Mass339.11
IUPAC Name3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C11H20F3N3O.2ClH/c1-8(9(2)15)10(18)17-5-3-16(4-6-17)7-11(12,13)14;;/h8-9H,3-7,15H2,1-2H3;2*1H
InChIKeyZGKFDVONHCAPFF-UHFFFAOYSA-N
XLogP1.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 81088519
2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 62968051
[(2S)-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]carbamic acid
CID 174209880
3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 120502801
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
CID 62968827
3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 120502681) is 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCN(CC(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is ZGKFDVONHCAPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O.2ClH/c1-8(9(2)15)10(18)17-5-3-16(4-6-17)7-11(12,13)14;;/h8-9H,3-7,15H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 340.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120502681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).