(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol

C12H15BrF2N2O — CID 171173640

IUPAC(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
SMILESOC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O/c13-8-1-2-9(14)11(12(8)15)10(7-18)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m1/s1
InChIKeyBRVIIKWPXQTOLH-SNVBAGLBSA-N
MW321.17 g/mol
LogP1.67
Rot. Bonds3

About (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol

(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol (PubChem CID 171173640) has the molecular formula C12H15BrF2N2O and a molecular weight of 321.17 g/mol. Its IUPAC name is (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol.

Molecular Properties

Compound Name(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
PubChem CID171173640
Molecular FormulaC12H15BrF2N2O
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
SMILESOC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O/c13-8-1-2-9(14)11(12(8)15)10(7-18)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m1/s1
InChIKeyBRVIIKWPXQTOLH-SNVBAGLBSA-N
XLogP1.67
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.67
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

(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol
CID 171173617
(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174419
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
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
(2R)-2-(2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171174339
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol?
The IUPAC name of (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol (CID 171173640) is (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol.
What is the SMILES notation for (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol?
The canonical SMILES for (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol is OC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1.
What is the InChIKey of (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol?
The InChIKey is BRVIIKWPXQTOLH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15BrF2N2O/c13-8-1-2-9(14)11(12(8)15)10(7-18)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m1/s1.
What are the key properties of (2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol?
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol has a molecular weight of 321.17 g/mol, XLogP of 1.67, 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-2,6-difluorophenyl)-2-piperazin-1-ylethanol is sourced from PubChem (CID 171173640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).