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

C13H17BrF2N2O — CID 171173643

IUPAC(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O/c14-9-1-2-10(15)12(13(9)16)11(3-8-19)18-6-4-17-5-7-18/h1-2,11,17,19H,3-8H2/t11-/m1/s1
InChIKeySZFOJRAEDQTNAX-LLVKDONJSA-N
MW335.19 g/mol
LogP2.06
Rot. Bonds4

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

(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171173643) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171173643
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O/c14-9-1-2-10(15)12(13(9)16)11(3-8-19)18-6-4-17-5-7-18/h1-2,11,17,19H,3-8H2/t11-/m1/s1
InChIKeySZFOJRAEDQTNAX-LLVKDONJSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174419
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173922
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173711
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol (CID 171173643) is (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol is OCC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1.
What is the InChIKey of (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is SZFOJRAEDQTNAX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c14-9-1-2-10(15)12(13(9)16)11(3-8-19)18-6-4-17-5-7-18/h1-2,11,17,19H,3-8H2/t11-/m1/s1.
What are the key properties of (3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(3-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-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171173643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).