4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol

C13H18BrFN2O — CID 171163835

IUPAC4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Br)c([C@H](CCF)N2CCNCC2)c1
InChIInChI=1S/C13H18BrFN2O/c14-12-2-1-10(18)9-11(12)13(3-4-15)17-7-5-16-6-8-17/h1-2,9,13,16,18H,3-8H2/t13-/m0/s1
InChIKeyFQZCGNKFOFIKKU-ZDUSSCGKSA-N
MW317.20 g/mol
LogP2.46
Rot. Bonds4

About 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol

4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171163835) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171163835
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Br)c([C@H](CCF)N2CCNCC2)c1
InChIInChI=1S/C13H18BrFN2O/c14-12-2-1-10(18)9-11(12)13(3-4-15)17-7-5-16-6-8-17/h1-2,9,13,16,18H,3-8H2/t13-/m0/s1
InChIKeyFQZCGNKFOFIKKU-ZDUSSCGKSA-N
XLogP2.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol (CID 171163835) is 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol is Oc1ccc(Br)c([C@H](CCF)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is FQZCGNKFOFIKKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c14-12-2-1-10(18)9-11(12)13(3-4-15)17-7-5-16-6-8-17/h1-2,9,13,16,18H,3-8H2/t13-/m0/s1.
What are the key properties of 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol?
4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 317.20 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171163835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).