(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride

C12H17BrClFN2O — CID 171173510

IUPAC(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1cc(F)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O.ClH/c13-10-5-9(6-11(14)7-10)12(8-17)16-3-1-15-2-4-16;/h5-7,12,15,17H,1-4,8H2;1H/t12-;/m1./s1
InChIKeyJBSFHJBXNAZJEN-UTONKHPSSA-N
MW339.64 g/mol
LogP1.95
Rot. Bonds3

About (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride

(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride (PubChem CID 171173510) has the molecular formula C12H17BrClFN2O and a molecular weight of 339.64 g/mol. Its IUPAC name is (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
PubChem CID171173510
Molecular FormulaC12H17BrClFN2O
Molecular Weight339.64 g/mol
Exact Mass338.02
IUPAC Name(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1cc(F)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O.ClH/c13-10-5-9(6-11(14)7-10)12(8-17)16-3-1-15-2-4-16;/h5-7,12,15,17H,1-4,8H2;1H/t12-;/m1./s1
InChIKeyJBSFHJBXNAZJEN-UTONKHPSSA-N
XLogP1.95
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173593
(2S)-2-(3,5-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183163
1-[(1S)-1-(3-bromo-5-fluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309031
1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
CID 171163997
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
(3R)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179233
2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171182896
(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175826
2-(4-fluorophenyl)-2-piperazin-1-ylethanol
CID 11972041
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
(2S)-2-(3,4-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The IUPAC name of (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride (CID 171173510) is (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The canonical SMILES for (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride is Cl.OC[C@H](c1cc(F)cc(Br)c1)N1CCNCC1.
What is the InChIKey of (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The InChIKey is JBSFHJBXNAZJEN-UTONKHPSSA-N. The full InChI is InChI=1S/C12H16BrFN2O.ClH/c13-10-5-9(6-11(14)7-10)12(8-17)16-3-1-15-2-4-16;/h5-7,12,15,17H,1-4,8H2;1H/t12-;/m1./s1.
What are the key properties of (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride has a molecular weight of 339.64 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride is sourced from PubChem (CID 171173510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).