1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C16H25Cl2FN2O — CID 171293403

IUPAC1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1c(F)cccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-12(2)11-14(19-9-7-18-8-10-19)16-13(17)5-4-6-15(16)20-3;;/h4-6,14,18H,1,7-11H2,2-3H3;2*1H/t14-;;/m1../s1
InChIKeyJGDVIHNDTUTUAT-FMOMHUKBSA-N
MW351.29 g/mol
LogP3.59
Rot. Bonds5

About 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171293403) has the molecular formula C16H25Cl2FN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171293403
Molecular FormulaC16H25Cl2FN2O
Molecular Weight351.29 g/mol
Exact Mass350.13
IUPAC Name1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1c(F)cccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-12(2)11-14(19-9-7-18-8-10-19)16-13(17)5-4-6-15(16)20-3;;/h4-6,14,18H,1,7-11H2,2-3H3;2*1H/t14-;;/m1../s1
InChIKeyJGDVIHNDTUTUAT-FMOMHUKBSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethyl]piperazine
CID 171182666
1-[(1R)-1-(2-bromo-6-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171289311
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)propyl]piperazine
CID 171172230
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171166860
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)pent-4-enyl]piperazine
CID 171293400
1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171283971
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292480
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951
1-[(1S)-1-(2-fluoro-6-methoxyphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166798
1-[(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287474

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171293403) is 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1c(F)cccc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is JGDVIHNDTUTUAT-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H23FN2O.2ClH/c1-12(2)11-14(19-9-7-18-8-10-19)16-13(17)5-4-6-15(16)20-3;;/h4-6,14,18H,1,7-11H2,2-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 351.29 g/mol, XLogP of 3.59, 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-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171293403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).