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

C13H17BrClF3N2O — CID 171163912

IUPAC4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16BrF3N2O.ClH/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;1H/t12-;/m0./s1
InChIKeyIUWAWHUOFKOSTA-YDALLXLXSA-N
MW389.64 g/mol
LogP3.48
Rot. Bonds3

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

4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171163912) has the molecular formula C13H17BrClF3N2O and a molecular weight of 389.64 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171163912
Molecular FormulaC13H17BrClF3N2O
Molecular Weight389.64 g/mol
Exact Mass388.02
IUPAC Name4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)c([C@H](CC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C13H16BrF3N2O.ClH/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;1H/t12-;/m0./s1
InChIKeyIUWAWHUOFKOSTA-YDALLXLXSA-N
XLogP3.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171163912) is 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is IUWAWHUOFKOSTA-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16BrF3N2O.ClH/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;1H/t12-;/m0./s1.
What are the key properties of 4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 389.64 g/mol, XLogP of 3.48, 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;hydrochloride is sourced from PubChem (CID 171163912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).