2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H17Br2Cl2FN2O — CID 171286553

IUPAC2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc([C@@H](CF)N2CCNCC2)cc1Br
InChIInChI=1S/C12H15Br2FN2O.2ClH/c13-9-5-8(6-10(14)12(9)18)11(7-15)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m1../s1
InChIKeyJUXBEEMKARYNBJ-NVJADKKVSA-N
MW454.99 g/mol
LogP3.68
Rot. Bonds3

About 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171286553) has the molecular formula C12H17Br2Cl2FN2O and a molecular weight of 454.99 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171286553
Molecular FormulaC12H17Br2Cl2FN2O
Molecular Weight454.99 g/mol
Exact Mass451.91
IUPAC Name2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc([C@@H](CF)N2CCNCC2)cc1Br
InChIInChI=1S/C12H15Br2FN2O.2ClH/c13-9-5-8(6-10(14)12(9)18)11(7-15)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m1../s1
InChIKeyJUXBEEMKARYNBJ-NVJADKKVSA-N
XLogP3.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171182896
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928
1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171296260
2,6-dibromo-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310693
2,6-ditert-butyl-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272262
2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181654
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182457
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171286553) is 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Br)cc([C@@H](CF)N2CCNCC2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is JUXBEEMKARYNBJ-NVJADKKVSA-N. The full InChI is InChI=1S/C12H15Br2FN2O.2ClH/c13-9-5-8(6-10(14)12(9)18)11(7-15)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m1../s1.
What are the key properties of 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 454.99 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171286553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).