3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol

C12H16BrClN2O — CID 171300154

IUPAC3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
SMILESC[C@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C12H16BrClN2O/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17/h2-3,8,15,17H,4-7H2,1H3/t8-/m1/s1
InChIKeyCCZFRTYJQOYWQC-MRVPVSSYSA-N
MW319.63 g/mol
LogP2.77
Rot. Bonds2

About 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol

3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol (PubChem CID 171300154) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
PubChem CID171300154
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
SMILESC[C@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C12H16BrClN2O/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17/h2-3,8,15,17H,4-7H2,1H3/t8-/m1/s1
InChIKeyCCZFRTYJQOYWQC-MRVPVSSYSA-N
XLogP2.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]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

3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
3-bromo-6-fluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299955
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297681
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
CID 171297705
1-[(1R)-1-(2,3,6-trichlorophenyl)ethyl]piperazine
CID 171294593
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
6-bromo-3-chloro-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171297438
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol (CID 171300154) is 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol is C[C@H](c1c(Br)ccc(Cl)c1O)N1CCNCC1.
What is the InChIKey of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
The InChIKey is CCZFRTYJQOYWQC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17/h2-3,8,15,17H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol has a molecular weight of 319.63 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171300154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).