2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C16H24BrCl2F3N2O2 — CID 171302823

IUPAC2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)cc(Br)c1O.Cl.Cl
InChIInChI=1S/C16H22BrF3N2O2.2ClH/c1-2-24-14-10-11(9-12(17)15(14)23)13(3-4-16(18,19)20)22-7-5-21-6-8-22;;/h9-10,13,21,23H,2-8H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyAZLXKUVCQAPCHJ-GXKRWWSZSA-N
MW484.18 g/mol
LogP4.69
Rot. Bonds6

About 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171302823) has the molecular formula C16H24BrCl2F3N2O2 and a molecular weight of 484.18 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171302823
Molecular FormulaC16H24BrCl2F3N2O2
Molecular Weight484.18 g/mol
Exact Mass482.04
IUPAC Name2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)cc(Br)c1O.Cl.Cl
InChIInChI=1S/C16H22BrF3N2O2.2ClH/c1-2-24-14-10-11(9-12(17)15(14)23)13(3-4-16(18,19)20)22-7-5-21-6-8-22;;/h9-10,13,21,23H,2-8H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyAZLXKUVCQAPCHJ-GXKRWWSZSA-N
XLogP4.69
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.18
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol
CID 171180020
2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171180025
2-ethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168746
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
2-bromo-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-ethoxyphenol
CID 171291740

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171302823) is 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCOc1cc([C@H](CCC(F)(F)F)N2CCNCC2)cc(Br)c1O.Cl.Cl.
What is the InChIKey of 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is AZLXKUVCQAPCHJ-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H22BrF3N2O2.2ClH/c1-2-24-14-10-11(9-12(17)15(14)23)13(3-4-16(18,19)20)22-7-5-21-6-8-22;;/h9-10,13,21,23H,2-8H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 484.18 g/mol, XLogP of 4.69, 6 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-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171302823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).