2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

C14H19BrClF3N2O2 — CID 171180025

IUPAC2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCCOc1cc([C@@H](N2CCNCC2)C(F)(F)F)cc(Br)c1O.Cl
InChIInChI=1S/C14H18BrF3N2O2.ClH/c1-2-22-11-8-9(7-10(15)12(11)21)13(14(16,17)18)20-5-3-19-4-6-20;/h7-8,13,19,21H,2-6H2,1H3;1H/t13-;/m1./s1
InChIKeyOHMSCLHETLHSKN-BTQNPOSSSA-N
MW419.67 g/mol
LogP3.48
Rot. Bonds4

About 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (PubChem CID 171180025) has the molecular formula C14H19BrClF3N2O2 and a molecular weight of 419.67 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
PubChem CID171180025
Molecular FormulaC14H19BrClF3N2O2
Molecular Weight419.67 g/mol
Exact Mass418.03
IUPAC Name2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCCOc1cc([C@@H](N2CCNCC2)C(F)(F)F)cc(Br)c1O.Cl
InChIInChI=1S/C14H18BrF3N2O2.ClH/c1-2-22-11-8-9(7-10(15)12(11)21)13(14(16,17)18)20-5-3-19-4-6-20;/h7-8,13,19,21H,2-6H2,1H3;1H/t13-;/m1./s1
InChIKeyOHMSCLHETLHSKN-BTQNPOSSSA-N
XLogP3.48
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302823
2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol
CID 171180020
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
2-bromo-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-ethoxyphenol
CID 171291740
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171175621
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577
2,6-dimethyl-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277630
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
1-[(1R)-1-(3-ethoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179653

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The IUPAC name of 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (CID 171180025) is 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The canonical SMILES for 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is CCOc1cc([C@@H](N2CCNCC2)C(F)(F)F)cc(Br)c1O.Cl.
What is the InChIKey of 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The InChIKey is OHMSCLHETLHSKN-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H18BrF3N2O2.ClH/c1-2-22-11-8-9(7-10(15)12(11)21)13(14(16,17)18)20-5-3-19-4-6-20;/h7-8,13,19,21H,2-6H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride has a molecular weight of 419.67 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is sourced from PubChem (CID 171180025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).