1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride

C16H27Cl2FN2O — CID 171286637

IUPAC1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](CC(C)C)N2CCNCC2)c(F)c1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(20-3)11-15(14)17;;/h4-5,11-12,16,18H,6-10H2,1-3H3;2*1H/t16-;;/m1../s1
InChIKeyAWSHIZOGKOXNBM-GGMCWBHBSA-N
MW353.31 g/mol
LogP3.67
Rot. Bonds5

About 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171286637) has the molecular formula C16H27Cl2FN2O and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171286637
Molecular FormulaC16H27Cl2FN2O
Molecular Weight353.31 g/mol
Exact Mass352.15
IUPAC Name1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](CC(C)C)N2CCNCC2)c(F)c1.Cl.Cl
InChIInChI=1S/C16H25FN2O.2ClH/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(20-3)11-15(14)17;;/h4-5,11-12,16,18H,6-10H2,1-3H3;2*1H/t16-;;/m1../s1
InChIKeyAWSHIZOGKOXNBM-GGMCWBHBSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723
1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)butyl]piperazine
CID 171168534
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274014
(4S)-4-(2-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174205
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
(2R)-2-(2-fluoro-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174680
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171163196
1-[(1R)-2-fluoro-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine
CID 171182642
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171169098

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171286637) is 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride is COc1ccc([C@@H](CC(C)C)N2CCNCC2)c(F)c1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is AWSHIZOGKOXNBM-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H25FN2O.2ClH/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(20-3)11-15(14)17;;/h4-5,11-12,16,18H,6-10H2,1-3H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 353.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171286637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).