(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride

C12H16BrClF2N2O — CID 171173708

IUPAC(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O.ClH/c13-8-5-9(14)12(10(15)6-8)11(7-18)17-3-1-16-2-4-17;/h5-6,11,16,18H,1-4,7H2;1H/t11-;/m1./s1
InChIKeyGRJQHUMVXFYHMS-RFVHGSKJSA-N
MW357.63 g/mol
LogP2.09
Rot. Bonds3

About (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride

(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride (PubChem CID 171173708) has the molecular formula C12H16BrClF2N2O and a molecular weight of 357.63 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
PubChem CID171173708
Molecular FormulaC12H16BrClF2N2O
Molecular Weight357.63 g/mol
Exact Mass356.01
IUPAC Name(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O.ClH/c13-8-5-9(14)12(10(15)6-8)11(7-18)17-3-1-16-2-4-17;/h5-6,11,16,18H,1-4,7H2;1H/t11-;/m1./s1
InChIKeyGRJQHUMVXFYHMS-RFVHGSKJSA-N
XLogP2.09
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.63
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173711
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
CID 171165155
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171170480
(2R)-2-(2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171174339
(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173510
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306116
(2S)-2-(3,5-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183163
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171170440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The IUPAC name of (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride (CID 171173708) is (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The canonical SMILES for (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride is Cl.OC[C@H](c1c(F)cc(Br)cc1F)N1CCNCC1.
What is the InChIKey of (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
The InChIKey is GRJQHUMVXFYHMS-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15BrF2N2O.ClH/c13-8-5-9(14)12(10(15)6-8)11(7-18)17-3-1-16-2-4-17;/h5-6,11,16,18H,1-4,7H2;1H/t11-;/m1./s1.
What are the key properties of (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride?
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride has a molecular weight of 357.63 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride is sourced from PubChem (CID 171173708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).