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

C12H13BrClF3N2O — CID 171297681

IUPAC3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)ccc(Br)c1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13BrClF3N2O/c13-7-1-2-8(14)10(20)9(7)11(12(15,16)17)19-5-3-18-4-6-19/h1-2,11,18,20H,3-6H2/t11-/m1/s1
InChIKeyGIXRDBLIIKCAOM-LLVKDONJSA-N
MW373.60 g/mol
LogP3.32
Rot. Bonds2

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

3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171297681) has the molecular formula C12H13BrClF3N2O and a molecular weight of 373.60 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171297681
Molecular FormulaC12H13BrClF3N2O
Molecular Weight373.60 g/mol
Exact Mass371.99
IUPAC Name3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)ccc(Br)c1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13BrClF3N2O/c13-7-1-2-8(14)10(20)9(7)11(12(15,16)17)19-5-3-18-4-6-19/h1-2,11,18,20H,3-6H2/t11-/m1/s1
InChIKeyGIXRDBLIIKCAOM-LLVKDONJSA-N
XLogP3.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297401
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300154
3-bromo-6-chloro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300155
1-[(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281979
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283772
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179093
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol
CID 171297705
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171296366
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171297681) is 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is Oc1c(Cl)ccc(Br)c1[C@@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is GIXRDBLIIKCAOM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13BrClF3N2O/c13-7-1-2-8(14)10(20)9(7)11(12(15,16)17)19-5-3-18-4-6-19/h1-2,11,18,20H,3-6H2/t11-/m1/s1.
What are the key properties of 3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 373.60 g/mol, XLogP of 3.32, 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)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171297681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).