1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine

C13H15BrF4N2 — CID 171163773

IUPAC1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESFc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H15BrF4N2/c14-11-2-1-9(15)7-10(11)12(8-13(16,17)18)20-5-3-19-4-6-20/h1-2,7,12,19H,3-6,8H2/t12-/m0/s1
InChIKeyJRDRKOUMSWIJHK-LBPRGKRZSA-N
MW355.17 g/mol
LogP3.49
Rot. Bonds3

About 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine

1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine (PubChem CID 171163773) has the molecular formula C13H15BrF4N2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
PubChem CID171163773
Molecular FormulaC13H15BrF4N2
Molecular Weight355.17 g/mol
Exact Mass354.04
IUPAC Name1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESFc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H15BrF4N2/c14-11-2-1-9(15)7-10(11)12(8-13(16,17)18)20-5-3-19-4-6-20/h1-2,7,12,19H,3-6,8H2/t12-/m0/s1
InChIKeyJRDRKOUMSWIJHK-LBPRGKRZSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171169211
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171275863
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303318
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360
1-[(1R)-3,3,3-trifluoro-1-(4-fluoro-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171168966
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1R)-1-(5-bromo-2-chlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303608
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine (CID 171163773) is 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine is Fc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The InChIKey is JRDRKOUMSWIJHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15BrF4N2/c14-11-2-1-9(15)7-10(11)12(8-13(16,17)18)20-5-3-19-4-6-20/h1-2,7,12,19H,3-6,8H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine?
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine has a molecular weight of 355.17 g/mol, XLogP of 3.49, 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-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine is sourced from PubChem (CID 171163773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).