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

C13H17BrF2N2O — CID 171179142

IUPAC4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Br)c([C@H](CC(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H17BrF2N2O/c14-11-2-1-9(19)7-10(11)12(8-13(15)16)18-5-3-17-4-6-18/h1-2,7,12-13,17,19H,3-6,8H2/t12-/m0/s1
InChIKeyQOKKHXUQCILVHQ-LBPRGKRZSA-N
MW335.19 g/mol
LogP2.76
Rot. Bonds4

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

4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171179142) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171179142
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1ccc(Br)c([C@H](CC(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H17BrF2N2O/c14-11-2-1-9(19)7-10(11)12(8-13(15)16)18-5-3-17-4-6-18/h1-2,7,12-13,17,19H,3-6,8H2/t12-/m0/s1
InChIKeyQOKKHXUQCILVHQ-LBPRGKRZSA-N
XLogP2.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302620
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175368
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol (CID 171179142) is 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol is Oc1ccc(Br)c([C@H](CC(F)F)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is QOKKHXUQCILVHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c14-11-2-1-9(19)7-10(11)12(8-13(15)16)18-5-3-17-4-6-18/h1-2,7,12-13,17,19H,3-6,8H2/t12-/m0/s1.
What are the key properties of 4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol?
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 335.19 g/mol, XLogP of 2.76, 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)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171179142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).