1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C16H25Cl2FN2O — CID 171274014

IUPAC1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(20-3)11-15(14)17;;/h4-5,11,16,18H,1,6-10H2,2-3H3;2*1H/t16-;;/m0../s1
InChIKeyBPGDFUHLJFUGCI-SQKCAUCHSA-N
MW351.29 g/mol
LogP3.59
Rot. Bonds5

About 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171274014) has the molecular formula C16H25Cl2FN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171274014
Molecular FormulaC16H25Cl2FN2O
Molecular Weight351.29 g/mol
Exact Mass350.13
IUPAC Name1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(20-3)11-15(14)17;;/h4-5,11,16,18H,1,6-10H2,2-3H3;2*1H/t16-;;/m0../s1
InChIKeyBPGDFUHLJFUGCI-SQKCAUCHSA-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-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279467
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286637
(4S)-4-(2-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174205
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)butyl]piperazine
CID 171168534
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732
(2R)-2-(2-fluoro-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174680
3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171287149
1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171296008
2-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-5-methoxyphenol;hydrochloride
CID 171183348
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171274014) is 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is BPGDFUHLJFUGCI-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H23FN2O.2ClH/c1-12(2)10-16(19-8-6-18-7-9-19)14-5-4-13(20-3)11-15(14)17;;/h4-5,11,16,18H,1,6-10H2,2-3H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-fluoro-4-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-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171274014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).