2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol

C15H21BrF2N2O2 — CID 171180020

IUPAC2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol
SMILESCCOc1cc([C@H](CC(F)F)N2CCNCC2)cc(Br)c1O
InChIInChI=1S/C15H21BrF2N2O2/c1-2-22-13-8-10(7-11(16)15(13)21)12(9-14(17)18)20-5-3-19-4-6-20/h7-8,12,14,19,21H,2-6,9H2,1H3/t12-/m0/s1
InChIKeyNQEVZLPPNHPIHY-LBPRGKRZSA-N
MW379.25 g/mol
LogP3.15
Rot. Bonds6

About 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol

2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol (PubChem CID 171180020) has the molecular formula C15H21BrF2N2O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol
PubChem CID171180020
Molecular FormulaC15H21BrF2N2O2
Molecular Weight379.25 g/mol
Exact Mass378.08
IUPAC Name2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol
SMILESCCOc1cc([C@H](CC(F)F)N2CCNCC2)cc(Br)c1O
InChIInChI=1S/C15H21BrF2N2O2/c1-2-22-13-8-10(7-11(16)15(13)21)12(9-14(17)18)20-5-3-19-4-6-20/h7-8,12,14,19,21H,2-6,9H2,1H3/t12-/m0/s1
InChIKeyNQEVZLPPNHPIHY-LBPRGKRZSA-N
XLogP3.15
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.15
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-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-ethoxyphenol
CID 171291740
2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171180025
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178262
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
5-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171175199
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol?
The IUPAC name of 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol (CID 171180020) is 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol.
What is the SMILES notation for 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol?
The canonical SMILES for 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol is CCOc1cc([C@H](CC(F)F)N2CCNCC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol?
The InChIKey is NQEVZLPPNHPIHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrF2N2O2/c1-2-22-13-8-10(7-11(16)15(13)21)12(9-14(17)18)20-5-3-19-4-6-20/h7-8,12,14,19,21H,2-6,9H2,1H3/t12-/m0/s1.
What are the key properties of 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol?
2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol has a molecular weight of 379.25 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-ethoxyphenol is sourced from PubChem (CID 171180020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).