1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride

C16H25Cl2FN2O — CID 171277762

IUPAC1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1cc(F)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-3-4-5-15(19-10-8-18-9-11-19)14-12-13(17)6-7-16(14)20-2;;/h3,6-7,12,15,18H,1,4-5,8-11H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyDKOXZGBVCYRWCE-CKUXDGONSA-N
MW351.29 g/mol
LogP3.59
Rot. Bonds6

About 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride

1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride (PubChem CID 171277762) has the molecular formula C16H25Cl2FN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
PubChem CID171277762
Molecular FormulaC16H25Cl2FN2O
Molecular Weight351.29 g/mol
Exact Mass350.13
IUPAC Name1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1cc(F)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23FN2O.2ClH/c1-3-4-5-15(19-10-8-18-9-11-19)14-12-13(17)6-7-16(14)20-2;;/h3,6-7,12,15,18H,1,4-5,8-11H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyDKOXZGBVCYRWCE-CKUXDGONSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290387
1-[(1S)-1-(4-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine
CID 171281332
1-[(1R)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171170190
1-[(1S)-1-(5-chloro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171283386
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171295391
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171164755
1-[(1R)-1-(4-fluoro-2-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170036
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
1-[(1R)-1-(4-fluoro-2-methylphenyl)pent-4-enyl]piperazine
CID 171287903
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride (CID 171277762) is 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride is C=CCC[C@@H](c1cc(F)ccc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride?
The InChIKey is DKOXZGBVCYRWCE-CKUXDGONSA-N. The full InChI is InChI=1S/C16H23FN2O.2ClH/c1-3-4-5-15(19-10-8-18-9-11-19)14-12-13(17)6-7-16(14)20-2;;/h3,6-7,12,15,18H,1,4-5,8-11H2,2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride has a molecular weight of 351.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).