1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C11H16BrCl2F3N2S — CID 171302329

IUPAC1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1cc(Br)cs1)N1CCNCC1
InChIInChI=1S/C11H14BrF3N2S.2ClH/c12-8-5-10(18-7-8)9(6-11(13,14)15)17-3-1-16-2-4-17;;/h5,7,9,16H,1-4,6H2;2*1H/t9-;;/m0../s1
InChIKeyFEPGLPGLFACXSZ-WWPIYYJJSA-N
MW416.13 g/mol
LogP4.25
Rot. Bonds3

About 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171302329) has the molecular formula C11H16BrCl2F3N2S and a molecular weight of 416.13 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171302329
Molecular FormulaC11H16BrCl2F3N2S
Molecular Weight416.13 g/mol
Exact Mass413.95
IUPAC Name1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1cc(Br)cs1)N1CCNCC1
InChIInChI=1S/C11H14BrF3N2S.2ClH/c12-8-5-10(18-7-8)9(6-11(13,14)15)17-3-1-16-2-4-17;;/h5,7,9,16H,1-4,6H2;2*1H/t9-;;/m0../s1
InChIKeyFEPGLPGLFACXSZ-WWPIYYJJSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.13
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine
CID 171303292
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
1-[(1R)-1-(4-bromothiophen-2-yl)propyl]piperazine
CID 95490471
1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171272791
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1R)-1-(4-bromothiophen-2-yl)pent-4-enyl]piperazine
CID 171285422
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171303349
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302338
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1R)-1-(4,5-dimethylfuran-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171304059

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171302329) is 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)C[C@@H](c1cc(Br)cs1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is FEPGLPGLFACXSZ-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H14BrF3N2S.2ClH/c12-8-5-10(18-7-8)9(6-11(13,14)15)17-3-1-16-2-4-17;;/h5,7,9,16H,1-4,6H2;2*1H/t9-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 416.13 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).