1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

C13H19BrCl2F2N2O — CID 171290688

IUPAC1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](C(F)F)N2CCNCC2)cc1Br.Cl.Cl
InChIInChI=1S/C13H17BrF2N2O.2ClH/c1-19-11-3-2-9(8-10(11)14)12(13(15)16)18-6-4-17-5-7-18;;/h2-3,8,12-13,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyXEANPABGMWKFJM-LTCKWSDVSA-N
MW408.11 g/mol
LogP3.51
Rot. Bonds4

About 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (PubChem CID 171290688) has the molecular formula C13H19BrCl2F2N2O and a molecular weight of 408.11 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
PubChem CID171290688
Molecular FormulaC13H19BrCl2F2N2O
Molecular Weight408.11 g/mol
Exact Mass406.00
IUPAC Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](C(F)F)N2CCNCC2)cc1Br.Cl.Cl
InChIInChI=1S/C13H17BrF2N2O.2ClH/c1-19-11-3-2-9(8-10(11)14)12(13(15)16)18-6-4-17-5-7-18;;/h2-3,8,12-13,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyXEANPABGMWKFJM-LTCKWSDVSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.11
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296858
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
1-[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]piperazine
CID 171287219
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291492

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (CID 171290688) is 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is COc1ccc([C@@H](C(F)F)N2CCNCC2)cc1Br.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The InChIKey is XEANPABGMWKFJM-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H17BrF2N2O.2ClH/c1-19-11-3-2-9(8-10(11)14)12(13(15)16)18-6-4-17-5-7-18;;/h2-3,8,12-13,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride has a molecular weight of 408.11 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).