4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol

C10H11BrF2N2O — CID 131292726

IUPAC4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol
SMILESOc1c([C@H]2CNCCN2)cc(Br)c(F)c1F
InChIInChI=1S/C10H11BrF2N2O/c11-6-3-5(7-4-14-1-2-15-7)10(16)9(13)8(6)12/h3,7,14-16H,1-2,4H2/t7-/m1/s1
InChIKeyIZSYKTPETNGFSO-SSDOTTSWSA-N
MW293.11 g/mol
LogP1.67
Rot. Bonds1

About 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol

4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol (PubChem CID 131292726) has the molecular formula C10H11BrF2N2O and a molecular weight of 293.11 g/mol. Its IUPAC name is 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol
PubChem CID131292726
Molecular FormulaC10H11BrF2N2O
Molecular Weight293.11 g/mol
Exact Mass292.00
IUPAC Name4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol
SMILESOc1c([C@H]2CNCCN2)cc(Br)c(F)c1F
InChIInChI=1S/C10H11BrF2N2O/c11-6-3-5(7-4-14-1-2-15-7)10(16)9(13)8(6)12/h3,7,14-16H,1-2,4H2/t7-/m1/s1
InChIKeyIZSYKTPETNGFSO-SSDOTTSWSA-N
XLogP1.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-methoxy-6-[(2R)-piperazin-2-yl]phenol
CID 171259704
3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid
CID 171259706
6-bromo-2,3-difluoro-4-pyrrolidin-2-ylphenol
CID 117445443
2-chloro-3-fluoro-6-[(2R)-piperazin-2-yl]phenol
CID 171259662
(2S)-2-(3-bromo-2,6-difluorophenyl)piperazine
CID 131548332
2-bromo-4-[(2R)-piperazin-2-yl]phenol
CID 130705473
(2R)-2-(2,3,4,5,6-pentafluorophenyl)piperazine;hydrochloride
CID 171194542
4-[(2S)-piperazin-2-yl]benzene-1,3-diol;hydrochloride
CID 171193580
2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde
CID 87404762
2-bromo-6-methoxy-4-[(2S)-piperazin-2-yl]phenol
CID 131624338
(2S)-2-(2,4-dichloro-5-fluorophenyl)piperazine
CID 86317470
2-ethoxy-6-[(2S)-piperazin-2-yl]phenol
CID 171194105

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol?
The IUPAC name of 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol (CID 131292726) is 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol.
What is the SMILES notation for 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol?
The canonical SMILES for 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol is Oc1c([C@H]2CNCCN2)cc(Br)c(F)c1F.
What is the InChIKey of 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol?
The InChIKey is IZSYKTPETNGFSO-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11BrF2N2O/c11-6-3-5(7-4-14-1-2-15-7)10(16)9(13)8(6)12/h3,7,14-16H,1-2,4H2/t7-/m1/s1.
What are the key properties of 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol?
4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol has a molecular weight of 293.11 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol is sourced from PubChem (CID 131292726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).