5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol

C13H17BrF2N2O2 — CID 171179443

IUPAC5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
SMILESOCC(F)(F)[C@@H](c1ccc(Br)cc1O)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O2/c14-9-1-2-10(11(20)7-9)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m1/s1
InChIKeyDJWNGQYGKNKHSA-GFCCVEGCSA-N
MW351.19 g/mol
LogP1.73
Rot. Bonds4

About 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol

5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol (PubChem CID 171179443) has the molecular formula C13H17BrF2N2O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
PubChem CID171179443
Molecular FormulaC13H17BrF2N2O2
Molecular Weight351.19 g/mol
Exact Mass350.04
IUPAC Name5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
SMILESOCC(F)(F)[C@@H](c1ccc(Br)cc1O)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O2/c14-9-1-2-10(11(20)7-9)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m1/s1
InChIKeyDJWNGQYGKNKHSA-GFCCVEGCSA-N
XLogP1.73
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
CID 171180287
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190431
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol (CID 171179443) is 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol is OCC(F)(F)[C@@H](c1ccc(Br)cc1O)N1CCNCC1.
What is the InChIKey of 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The InChIKey is DJWNGQYGKNKHSA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2/c14-9-1-2-10(11(20)7-9)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m1/s1.
What are the key properties of 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol has a molecular weight of 351.19 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171179443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).