1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride

C15H23Cl2FN2O — CID 171287643

IUPAC1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccc(OC)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21FN2O.2ClH/c1-3-4-14(18-9-7-17-8-10-18)12-5-6-15(19-2)13(16)11-12;;/h3,5-6,11,14,17H,1,4,7-10H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyMSZNULGXIRYIFB-FMOMHUKBSA-N
MW337.27 g/mol
LogP3.20
Rot. Bonds5

About 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171287643) has the molecular formula C15H23Cl2FN2O and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171287643
Molecular FormulaC15H23Cl2FN2O
Molecular Weight337.27 g/mol
Exact Mass336.12
IUPAC Name1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccc(OC)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21FN2O.2ClH/c1-3-4-14(18-9-7-17-8-10-18)12-5-6-15(19-2)13(16)11-12;;/h3,5-6,11,14,17H,1,4,7-10H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyMSZNULGXIRYIFB-FMOMHUKBSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.20
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)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
1-[(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182335
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171168816
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
1-[(1R)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
CID 171168840
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171163687
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171284240
(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174249
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine
CID 171163686
2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171286402

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171287643) is 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1ccc(OC)c(F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is MSZNULGXIRYIFB-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21FN2O.2ClH/c1-3-4-14(18-9-7-17-8-10-18)12-5-6-15(19-2)13(16)11-12;;/h3,5-6,11,14,17H,1,4,7-10H2,2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 337.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171287643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).