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

C10H20Cl2F3N3O — CID 119838358

IUPAC(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C10H18F3N3O.2ClH/c1-2-8(14)9(17)16-5-3-15(4-6-16)7-10(11,12)13;;/h8H,2-7,14H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyDOFZTDKMXKQQJQ-JZGIKJSDSA-N
MW326.19 g/mol
LogP1.27
Rot. Bonds3

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

(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119838358) has the molecular formula C10H20Cl2F3N3O and a molecular weight of 326.19 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119838358
Molecular FormulaC10H20Cl2F3N3O
Molecular Weight326.19 g/mol
Exact Mass325.09
IUPAC Name(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C10H18F3N3O.2ClH/c1-2-8(14)9(17)16-5-3-15(4-6-16)7-10(11,12)13;;/h8H,2-7,14H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyDOFZTDKMXKQQJQ-JZGIKJSDSA-N
XLogP1.27
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 81088519
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 81088625
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
CID 62968650
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 62968051
2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119838358) is (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC[C@H](N)C(=O)N1CCN(CC(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is DOFZTDKMXKQQJQ-JZGIKJSDSA-N. The full InChI is InChI=1S/C10H18F3N3O.2ClH/c1-2-8(14)9(17)16-5-3-15(4-6-16)7-10(11,12)13;;/h8H,2-7,14H2,1H3;2*1H/t8-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 326.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119838358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).