1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride

C15H22BrClF2N2O2 — CID 171177858

IUPAC1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCOc1cc([C@@H](CC(F)F)N2CCNCC2)c(OC)cc1Br.Cl
InChIInChI=1S/C15H21BrF2N2O2.ClH/c1-21-13-8-11(16)14(22-2)7-10(13)12(9-15(17)18)20-5-3-19-4-6-20;/h7-8,12,15,19H,3-6,9H2,1-2H3;1H/t12-;/m1./s1
InChIKeyOBNJPXLHDKGZEX-UTONKHPSSA-N
MW415.71 g/mol
LogP3.49
Rot. Bonds6

About 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride

1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride (PubChem CID 171177858) has the molecular formula C15H22BrClF2N2O2 and a molecular weight of 415.71 g/mol. Its IUPAC name is 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
PubChem CID171177858
Molecular FormulaC15H22BrClF2N2O2
Molecular Weight415.71 g/mol
Exact Mass414.05
IUPAC Name1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCOc1cc([C@@H](CC(F)F)N2CCNCC2)c(OC)cc1Br.Cl
InChIInChI=1S/C15H21BrF2N2O2.ClH/c1-21-13-8-11(16)14(22-2)7-10(13)12(9-15(17)18)20-5-3-19-4-6-20;/h7-8,12,15,19H,3-6,9H2,1-2H3;1H/t12-;/m1./s1
InChIKeyOBNJPXLHDKGZEX-UTONKHPSSA-N
XLogP3.49
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189768
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
CID 171283172
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
1-[(1R)-2-fluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171273557
1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171283159
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171181578
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride (CID 171177858) is 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride is COc1cc([C@@H](CC(F)F)N2CCNCC2)c(OC)cc1Br.Cl.
What is the InChIKey of 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The InChIKey is OBNJPXLHDKGZEX-UTONKHPSSA-N. The full InChI is InChI=1S/C15H21BrF2N2O2.ClH/c1-21-13-8-11(16)14(22-2)7-10(13)12(9-15(17)18)20-5-3-19-4-6-20;/h7-8,12,15,19H,3-6,9H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride has a molecular weight of 415.71 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171177858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).