1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

C13H17BrClF3N2 — CID 171162720

IUPAC1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@@H](c1ccccc1Br)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2.ClH/c14-11-4-2-1-3-10(11)12(9-13(15,16)17)19-7-5-18-6-8-19;/h1-4,12,18H,5-9H2;1H/t12-;/m0./s1
InChIKeyQUTQOMNAFDSNKR-YDALLXLXSA-N
MW373.64 g/mol
LogP3.77
Rot. Bonds3

About 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (PubChem CID 171162720) has the molecular formula C13H17BrClF3N2 and a molecular weight of 373.64 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
PubChem CID171162720
Molecular FormulaC13H17BrClF3N2
Molecular Weight373.64 g/mol
Exact Mass372.02
IUPAC Name1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)C[C@@H](c1ccccc1Br)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2.ClH/c14-11-4-2-1-3-10(11)12(9-13(15,16)17)19-7-5-18-6-8-19;/h1-4,12,18H,5-9H2;1H/t12-;/m0./s1
InChIKeyQUTQOMNAFDSNKR-YDALLXLXSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714
2-bromo-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303524
2-bromo-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163741
1-[(1R)-1-(2-bromophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182257
1-[(1R)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine;hydrochloride
CID 171172578
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
1-[(1S)-3,3,3-trifluoro-1-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171167067
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163773
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride (CID 171162720) is 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is Cl.FC(F)(F)C[C@@H](c1ccccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
The InChIKey is QUTQOMNAFDSNKR-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16BrF3N2.ClH/c14-11-4-2-1-3-10(11)12(9-13(15,16)17)19-7-5-18-6-8-19;/h1-4,12,18H,5-9H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride has a molecular weight of 373.64 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171162720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).