1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride

C16H25ClF2N2O — CID 171167759

IUPAC1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCOc1ccc(F)c([C@H](CC(C)C)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H24F2N2O.ClH/c1-11(2)10-13(20-8-6-19-7-9-20)15-12(17)4-5-14(21-3)16(15)18;/h4-5,11,13,19H,6-10H2,1-3H3;1H/t13-;/m0./s1
InChIKeyRDRFUOGCIUJSHP-ZOWNYOTGSA-N
MW334.84 g/mol
LogP3.39
Rot. Bonds5

About 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171167759) has the molecular formula C16H25ClF2N2O and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
PubChem CID171167759
Molecular FormulaC16H25ClF2N2O
Molecular Weight334.84 g/mol
Exact Mass334.16
IUPAC Name1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCOc1ccc(F)c([C@H](CC(C)C)N2CCNCC2)c1F.Cl
InChIInChI=1S/C16H24F2N2O.ClH/c1-11(2)10-13(20-8-6-19-7-9-20)15-12(17)4-5-14(21-3)16(15)18;/h4-5,11,13,19H,6-10H2,1-3H3;1H/t13-;/m0./s1
InChIKeyRDRFUOGCIUJSHP-ZOWNYOTGSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
1-[(1R)-1-(2,6-difluoro-3-methoxyphenyl)pentyl]piperazine
CID 171173037
1-[(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287474
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
CID 171167050
1-[(1R)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethyl]piperazine
CID 171182666
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180623
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1R)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbutyl]piperazine
CID 171296585

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride (CID 171167759) is 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride is COc1ccc(F)c([C@H](CC(C)C)N2CCNCC2)c1F.Cl.
What is the InChIKey of 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is RDRFUOGCIUJSHP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H24F2N2O.ClH/c1-11(2)10-13(20-8-6-19-7-9-20)15-12(17)4-5-14(21-3)16(15)18;/h4-5,11,13,19H,6-10H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride?
1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 334.84 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,6-difluoro-3-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171167759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).