4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol

C13H17BrF2N2O2 — CID 171282056

IUPAC4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C13H17BrF2N2O2/c1-20-10-7-8(14)6-9(12(10)19)11(13(15)16)18-4-2-17-3-5-18/h6-7,11,13,17,19H,2-5H2,1H3/t11-/m1/s1
InChIKeyAMTIOEWCEPNQQB-LLVKDONJSA-N
MW351.19 g/mol
LogP2.37
Rot. Bonds4

About 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol

4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol (PubChem CID 171282056) has the molecular formula C13H17BrF2N2O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
PubChem CID171282056
Molecular FormulaC13H17BrF2N2O2
Molecular Weight351.19 g/mol
Exact Mass350.04
IUPAC Name4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C13H17BrF2N2O2/c1-20-10-7-8(14)6-9(12(10)19)11(13(15)16)18-4-2-17-3-5-18/h6-7,11,13,17,19H,2-5H2,1H3/t11-/m1/s1
InChIKeyAMTIOEWCEPNQQB-LLVKDONJSA-N
XLogP2.37
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
CID 171167280
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286184
4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171282069
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291492

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol (CID 171282056) is 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol is COc1cc(Br)cc([C@H](C(F)F)N2CCNCC2)c1O.
What is the InChIKey of 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol?
The InChIKey is AMTIOEWCEPNQQB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2/c1-20-10-7-8(14)6-9(12(10)19)11(13(15)16)18-4-2-17-3-5-18/h6-7,11,13,17,19H,2-5H2,1H3/t11-/m1/s1.
What are the key properties of 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol?
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol has a molecular weight of 351.19 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol is sourced from PubChem (CID 171282056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).