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

C13H16BrF3N2O — CID 171163911

IUPAC4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16BrF3N2O/c14-11-2-1-9(20)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1
InChIKeyAXKJIPBCQJFSSS-LBPRGKRZSA-N
MW353.18 g/mol
LogP3.05
Rot. Bonds3

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

4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171163911) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171163911
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16BrF3N2O/c14-11-2-1-9(20)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1
InChIKeyAXKJIPBCQJFSSS-LBPRGKRZSA-N
XLogP3.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.05
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)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (CID 171163911) is 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is Oc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is AXKJIPBCQJFSSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c14-11-2-1-9(20)7-10(11)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1.
What are the key properties of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 353.18 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171163911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).