1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride

C17H25Cl2F3N2O — CID 171279467

IUPAC1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(OC)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23F3N2O.2ClH/c1-12(2)10-16(22-8-6-21-7-9-22)14-5-4-13(23-3)11-15(14)17(18,19)20;;/h4-5,11,16,21H,1,6-10H2,2-3H3;2*1H/t16-;;/m0../s1
InChIKeyDQBKEROHWBZSCD-SQKCAUCHSA-N
MW401.30 g/mol
LogP4.47
Rot. Bonds5

About 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171279467) has the molecular formula C17H25Cl2F3N2O and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171279467
Molecular FormulaC17H25Cl2F3N2O
Molecular Weight401.30 g/mol
Exact Mass400.13
IUPAC Name1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(OC)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H23F3N2O.2ClH/c1-12(2)10-16(22-8-6-21-7-9-22)14-5-4-13(23-3)11-15(14)17(18,19)20;;/h4-5,11,16,21H,1,6-10H2,2-3H3;2*1H/t16-;;/m0../s1
InChIKeyDQBKEROHWBZSCD-SQKCAUCHSA-N
XLogP4.47
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.47
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-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274014
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171293186
1-[(1R)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171067
1-[(1R)-3,3,3-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171171043
1-[(1S)-4,4,4-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171165681
(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306916
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171165648
1-[(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171171020
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176771
1-[(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292085
1-[(1R)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180130
1-[(1S)-2,2,2-trifluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176764

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171279467) is 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccc(OC)cc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is DQBKEROHWBZSCD-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H23F3N2O.2ClH/c1-12(2)10-16(22-8-6-21-7-9-22)14-5-4-13(23-3)11-15(14)17(18,19)20;;/h4-5,11,16,21H,1,6-10H2,2-3H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 401.30 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).