1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C13H20BrCl2F3N2S — CID 171303559

IUPAC1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)sc1Br.Cl.Cl
InChIInChI=1S/C13H18BrF3N2S.2ClH/c1-9-8-11(20-12(9)14)10(2-3-13(15,16)17)19-6-4-18-5-7-19;;/h8,10,18H,2-7H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyVKLJWSYAIMMOES-YQFADDPSSA-N
MW444.19 g/mol
LogP4.95
Rot. Bonds4

About 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171303559) has the molecular formula C13H20BrCl2F3N2S and a molecular weight of 444.19 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171303559
Molecular FormulaC13H20BrCl2F3N2S
Molecular Weight444.19 g/mol
Exact Mass441.99
IUPAC Name1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)sc1Br.Cl.Cl
InChIInChI=1S/C13H18BrF3N2S.2ClH/c1-9-8-11(20-12(9)14)10(2-3-13(15,16)17)19-6-4-18-5-7-19;;/h8,10,18H,2-7H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyVKLJWSYAIMMOES-YQFADDPSSA-N
XLogP4.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.19
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride with MolForge

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Related Compounds

1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
CID 171276319
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4-methylpentyl]piperazine
CID 171310839
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine;dihydrochloride
CID 171308980
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)hexyl]piperazine
CID 171308979
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)pent-4-enyl]piperazine
CID 171288951
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)but-3-enyl]piperazine
CID 171288927
1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302999
1-[(1R)-4,4,4-trifluoro-1-thiophen-2-ylbutyl]piperazine;dihydrochloride
CID 171303977
1-[(1R)-1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303413
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
2-bromo-5-(1-bromo-4,4,4-trifluorobutyl)-3-methylthiophene
CID 79991805

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171303559) is 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)sc1Br.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is VKLJWSYAIMMOES-YQFADDPSSA-N. The full InChI is InChI=1S/C13H18BrF3N2S.2ClH/c1-9-8-11(20-12(9)14)10(2-3-13(15,16)17)19-6-4-18-5-7-19;;/h8,10,18H,2-7H2,1H3;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 444.19 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).