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

C16H23Cl2F3N2O — CID 171284372

IUPAC1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(C(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21F3N2O.2ClH/c1-3-4-14(21-9-7-20-8-10-21)13-6-5-12(16(17,18)19)11-15(13)22-2;;/h3,5-6,11,14,20H,1,4,7-10H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyPNPLRGPMNFHPQT-UTLKBRERSA-N
MW387.27 g/mol
LogP4.08
Rot. Bonds5

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

1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride (PubChem CID 171284372) has the molecular formula C16H23Cl2F3N2O and a molecular weight of 387.27 g/mol. Its IUPAC name is 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
PubChem CID171284372
Molecular FormulaC16H23Cl2F3N2O
Molecular Weight387.27 g/mol
Exact Mass386.11
IUPAC Name1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(C(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21F3N2O.2ClH/c1-3-4-14(21-9-7-20-8-10-21)13-6-5-12(16(17,18)19)11-15(13)22-2;;/h3,5-6,11,14,20H,1,4,7-10H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyPNPLRGPMNFHPQT-UTLKBRERSA-N
XLogP4.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.08
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-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1S)-3,3-difluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171181578
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172732
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171165215
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292774
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1R)-1-(2,4-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274756
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride (CID 171284372) is 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1ccc(C(F)(F)F)cc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The InChIKey is PNPLRGPMNFHPQT-UTLKBRERSA-N. The full InChI is InChI=1S/C16H21F3N2O.2ClH/c1-3-4-14(21-9-7-20-8-10-21)13-6-5-12(16(17,18)19)11-15(13)22-2;;/h3,5-6,11,14,20H,1,4,7-10H2,2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride has a molecular weight of 387.27 g/mol, XLogP of 4.08, 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-methoxy-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).