(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol

C13H17BrF2N2O — CID 171173711

IUPAC(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O/c14-9-7-10(15)13(11(16)8-9)12(1-6-19)18-4-2-17-3-5-18/h7-8,12,17,19H,1-6H2/t12-/m1/s1
InChIKeyKFGJTKMERQLUBY-GFCCVEGCSA-N
MW335.19 g/mol
LogP2.06
Rot. Bonds4

About (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol

(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171173711) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171173711
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O/c14-9-7-10(15)13(11(16)8-9)12(1-6-19)18-4-2-17-3-5-18/h7-8,12,17,19H,1-6H2/t12-/m1/s1
InChIKeyKFGJTKMERQLUBY-GFCCVEGCSA-N
XLogP2.06
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
CID 171165155
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171170480
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306116
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174773
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol (CID 171173711) is (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol is OCC[C@H](c1c(F)cc(Br)cc1F)N1CCNCC1.
What is the InChIKey of (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is KFGJTKMERQLUBY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c14-9-7-10(15)13(11(16)8-9)12(1-6-19)18-4-2-17-3-5-18/h7-8,12,17,19H,1-6H2/t12-/m1/s1.
What are the key properties of (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 335.19 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171173711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).