1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

C13H16Br2ClF3N2 — CID 171167338

IUPAC1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H15Br2F3N2.ClH/c14-10-5-9(6-11(15)7-10)12(8-13(16,17)18)20-3-1-19-2-4-20;/h5-7,12,19H,1-4,8H2;1H/t12-;/m0./s1
InChIKeyLIBQNCUIZMTXDL-YDALLXLXSA-N
MW452.54 g/mol
LogP4.53
Rot. Bonds3

About 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (PubChem CID 171167338) has the molecular formula C13H16Br2ClF3N2 and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
PubChem CID171167338
Molecular FormulaC13H16Br2ClF3N2
Molecular Weight452.54 g/mol
Exact Mass449.93
IUPAC Name1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H15Br2F3N2.ClH/c14-10-5-9(6-11(15)7-10)12(8-13(16,17)18)20-3-1-19-2-4-20;/h5-7,12,19H,1-4,8H2;1H/t12-;/m0./s1
InChIKeyLIBQNCUIZMTXDL-YDALLXLXSA-N
XLogP4.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089
1-[(1S)-1-(5-bromo-3-pyridinyl)-3,3,3-trifluoropropyl]piperazine
CID 171302338
1-[(1S)-1-(3,5-dibromophenyl)propyl]piperazine;dihydrochloride
CID 171282713
1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302329
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171167989
2,4-dibromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171303349
(2S)-2-(3,5-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183163
2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167840

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (CID 171167338) is 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is Cl.FC(F)(F)C[C@@H](c1cc(Br)cc(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The InChIKey is LIBQNCUIZMTXDL-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15Br2F3N2.ClH/c14-10-5-9(6-11(15)7-10)12(8-13(16,17)18)20-3-1-19-2-4-20;/h5-7,12,19H,1-4,8H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride has a molecular weight of 452.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171167338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).