5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

C12H16BrFN2O — CID 171181875

IUPAC5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1cc(Br)ccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O/c13-9-1-2-10(12(17)7-9)11(8-14)16-5-3-15-4-6-16/h1-2,7,11,15,17H,3-6,8H2/t11-/m1/s1
InChIKeyVWHSLLWZCPWYEW-LLVKDONJSA-N
MW303.17 g/mol
LogP2.07
Rot. Bonds3

About 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171181875) has the molecular formula C12H16BrFN2O and a molecular weight of 303.17 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171181875
Molecular FormulaC12H16BrFN2O
Molecular Weight303.17 g/mol
Exact Mass302.04
IUPAC Name5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1cc(Br)ccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H16BrFN2O/c13-9-1-2-10(12(17)7-9)11(8-14)16-5-3-15-4-6-16/h1-2,7,11,15,17H,3-6,8H2/t11-/m1/s1
InChIKeyVWHSLLWZCPWYEW-LLVKDONJSA-N
XLogP2.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182413
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
CID 171181715
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (CID 171181875) is 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is Oc1cc(Br)ccc1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is VWHSLLWZCPWYEW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c13-9-1-2-10(12(17)7-9)11(8-14)16-5-3-15-4-6-16/h1-2,7,11,15,17H,3-6,8H2/t11-/m1/s1.
What are the key properties of 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 303.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).