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

C13H16BrF3N2O — CID 171297401

IUPAC3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(Br)c([C@@H](N2CCNCC2)C(F)(F)F)c1O
InChIInChI=1S/C13H16BrF3N2O/c1-8-2-3-9(14)10(11(8)20)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7H2,1H3/t12-/m1/s1
InChIKeyLGQAFXFVLVPDKC-GFCCVEGCSA-N
MW353.18 g/mol
LogP2.97
Rot. Bonds2

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

3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171297401) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171297401
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(Br)c([C@@H](N2CCNCC2)C(F)(F)F)c1O
InChIInChI=1S/C13H16BrF3N2O/c1-8-2-3-9(14)10(11(8)20)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7H2,1H3/t12-/m1/s1
InChIKeyLGQAFXFVLVPDKC-GFCCVEGCSA-N
XLogP2.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.97
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-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401
3-bromo-6-chloro-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297681
6-fluoro-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298001
6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298041
1-[(1R)-1-(3-bromo-4-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179212
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171299902
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171299879
3-bromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methylphenol;dihydrochloride
CID 171297414
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
2,6-dimethyl-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171297401) is 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is Cc1ccc(Br)c([C@@H](N2CCNCC2)C(F)(F)F)c1O.
What is the InChIKey of 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is LGQAFXFVLVPDKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-8-2-3-9(14)10(11(8)20)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7H2,1H3/t12-/m1/s1.
What are the key properties of 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 353.18 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171297401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).