1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

C12H16Br2Cl2F2N2 — CID 171295338

IUPAC1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H14Br2F2N2.2ClH/c13-9-5-8(6-10(14)7-9)11(12(15)16)18-3-1-17-2-4-18;;/h5-7,11-12,17H,1-4H2;2*1H/t11-;;/m0../s1
InChIKeyCRJGCQMPLODMBG-IDMXKUIJSA-N
MW456.98 g/mol
LogP4.27
Rot. Bonds3

About 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (PubChem CID 171295338) has the molecular formula C12H16Br2Cl2F2N2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
PubChem CID171295338
Molecular FormulaC12H16Br2Cl2F2N2
Molecular Weight456.98 g/mol
Exact Mass453.90
IUPAC Name1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C12H14Br2F2N2.2ClH/c13-9-5-8(6-10(14)7-9)11(12(15)16)18-3-1-17-2-4-18;;/h5-7,11-12,17H,1-4H2;2*1H/t11-;;/m0../s1
InChIKeyCRJGCQMPLODMBG-IDMXKUIJSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 171288145
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
CID 131429782
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
1-[(1R)-2,2-difluoro-1-(4-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171276033
1-[(1R)-1-(2,5-dibromophenyl)-2,2-difluoroethyl]piperazine
CID 171283601
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171272474
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
1-[(1R)-1-(3,5-dibromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295363
1-[(1S)-1-(3,5-dibromophenyl)propyl]piperazine;dihydrochloride
CID 171282713

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (CID 171295338) is 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)[C@H](c1cc(Br)cc(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The InChIKey is CRJGCQMPLODMBG-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H14Br2F2N2.2ClH/c13-9-5-8(6-10(14)7-9)11(12(15)16)18-3-1-17-2-4-18;;/h5-7,11-12,17H,1-4H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride has a molecular weight of 456.98 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171295338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).