1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride

C15H19Cl2F3N2 — CID 171172870

IUPAC1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H18ClF3N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)11-4-5-12(13(16)10-11)15(17,18)19;/h2,4-5,10,14,20H,1,3,6-9H2;1H/t14-;/m1./s1
InChIKeyIUVCOBCZQIWJBH-PFEQFJNWSA-N
MW355.23 g/mol
LogP4.30
Rot. Bonds4

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

1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride (PubChem CID 171172870) has the molecular formula C15H19Cl2F3N2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
PubChem CID171172870
Molecular FormulaC15H19Cl2F3N2
Molecular Weight355.23 g/mol
Exact Mass354.09
IUPAC Name1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H18ClF3N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)11-4-5-12(13(16)10-11)15(17,18)19;/h2,4-5,10,14,20H,1,3,6-9H2;1H/t14-;/m1./s1
InChIKeyIUVCOBCZQIWJBH-PFEQFJNWSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171283528
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292097
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308402

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride (CID 171172870) is 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride is C=CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The InChIKey is IUVCOBCZQIWJBH-PFEQFJNWSA-N. The full InChI is InChI=1S/C15H18ClF3N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)11-4-5-12(13(16)10-11)15(17,18)19;/h2,4-5,10,14,20H,1,3,6-9H2;1H/t14-;/m1./s1.
What are the key properties of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride has a molecular weight of 355.23 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171172870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).