1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride

C13H16BrCl2F5N2O — CID 171279381

IUPAC1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H14BrF5N2O.2ClH/c14-8-1-2-10(22-13(17,18)19)9(7-8)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyPSCPLCFVQJIYJB-NVJADKKVSA-N
MW462.08 g/mol
LogP4.40
Rot. Bonds4

About 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride

1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride (PubChem CID 171279381) has the molecular formula C13H16BrCl2F5N2O and a molecular weight of 462.08 g/mol. Its IUPAC name is 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
PubChem CID171279381
Molecular FormulaC13H16BrCl2F5N2O
Molecular Weight462.08 g/mol
Exact Mass459.97
IUPAC Name1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H14BrF5N2O.2ClH/c14-8-1-2-10(22-13(17,18)19)9(7-8)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyPSCPLCFVQJIYJB-NVJADKKVSA-N
XLogP4.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.08
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-methylpentyl]piperazine
CID 171165619
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171170877
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171176741
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1R)-1-(2,5-dibromophenyl)-2,2-difluoroethyl]piperazine
CID 171283601
1-[(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171176743

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride (CID 171279381) is 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)[C@@H](c1cc(Br)ccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
The InChIKey is PSCPLCFVQJIYJB-NVJADKKVSA-N. The full InChI is InChI=1S/C13H14BrF5N2O.2ClH/c14-8-1-2-10(22-13(17,18)19)9(7-8)11(12(15)16)21-5-3-20-4-6-21;;/h1-2,7,11-12,20H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride has a molecular weight of 462.08 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).