1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride

C15H20Cl3F3N2O — CID 171292097

IUPAC1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H18ClF3N2O.2ClH/c1-2-3-13(21-8-6-20-7-9-21)11-4-5-14(12(16)10-11)22-15(17,18)19;;/h2,4-5,10,13,20H,1,3,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyCMLNSBIRQDRLTJ-FFXKMJQXSA-N
MW407.69 g/mol
LogP4.60
Rot. Bonds5

About 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride (PubChem CID 171292097) has the molecular formula C15H20Cl3F3N2O and a molecular weight of 407.69 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
PubChem CID171292097
Molecular FormulaC15H20Cl3F3N2O
Molecular Weight407.69 g/mol
Exact Mass406.06
IUPAC Name1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H18ClF3N2O.2ClH/c1-2-3-13(21-8-6-20-7-9-21)11-4-5-14(12(16)10-11)22-15(17,18)19;;/h2,4-5,10,13,20H,1,3,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyCMLNSBIRQDRLTJ-FFXKMJQXSA-N
XLogP4.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.69
LogP ≤ 54.60
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-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181992
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636
(3R)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173771
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171171119
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311036
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
CID 171165767
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171170883
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride (CID 171292097) is 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
The InChIKey is CMLNSBIRQDRLTJ-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H18ClF3N2O.2ClH/c1-2-3-13(21-8-6-20-7-9-21)11-4-5-14(12(16)10-11)22-15(17,18)19;;/h2,4-5,10,13,20H,1,3,6-9H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride has a molecular weight of 407.69 g/mol, XLogP of 4.60, 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-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).