1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C14H23Cl2F3N2S — CID 171302999

IUPAC1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)s1.Cl.Cl
InChIInChI=1S/C14H21F3N2S.2ClH/c1-2-11-3-4-13(20-11)12(5-6-14(15,16)17)19-9-7-18-8-10-19;;/h3-4,12,18H,2,5-10H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyLXHCVYZRNXIIGS-LTCKWSDVSA-N
MW379.32 g/mol
LogP4.44
Rot. Bonds5

About 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302999) has the molecular formula C14H23Cl2F3N2S and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302999
Molecular FormulaC14H23Cl2F3N2S
Molecular Weight379.32 g/mol
Exact Mass378.09
IUPAC Name1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)s1.Cl.Cl
InChIInChI=1S/C14H21F3N2S.2ClH/c1-2-11-3-4-13(20-11)12(5-6-14(15,16)17)19-9-7-18-8-10-19;;/h3-4,12,18H,2,5-10H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyLXHCVYZRNXIIGS-LTCKWSDVSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(5-ethylthiophen-2-yl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311160
1-[(1S)-1-(5-ethylthiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171281368
1-[(1R)-1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303413
1-[(1R)-2-cyclopropyl-1-(5-ethylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171293988
1-[(1R)-4,4,4-trifluoro-1-thiophen-2-ylbutyl]piperazine;dihydrochloride
CID 171303977
1-[(1R)-1-(5-bromo-4-methylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303559
1-[(1R)-1-(4-ethylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303945
1-[(S)-(5-ethylthiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171281362
1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine
CID 171303028
1-[1-(5-ethylthiophen-2-yl)-2-pyridin-2-ylethyl]piperazine
CID 4642854
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4271045

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302999) is 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is CCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)s1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is LXHCVYZRNXIIGS-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H21F3N2S.2ClH/c1-2-11-3-4-13(20-11)12(5-6-14(15,16)17)19-9-7-18-8-10-19;;/h3-4,12,18H,2,5-10H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 379.32 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).