1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine

C15H18ClF3N2 — CID 77051345

IUPAC1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CC=CCCl)CC2)c1
InChIInChI=1S/C15H18ClF3N2/c16-6-1-2-7-20-8-10-21(11-9-20)14-5-3-4-13(12-14)15(17,18)19/h1-5,12H,6-11H2
InChIKeyGZXMNBUIIGMCPL-UHFFFAOYSA-N
MW318.77 g/mol
LogP3.62
Rot. Bonds4

About 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine

1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 77051345) has the molecular formula C15H18ClF3N2 and a molecular weight of 318.77 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID77051345
Molecular FormulaC15H18ClF3N2
Molecular Weight318.77 g/mol
Exact Mass318.11
IUPAC Name1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CC=CCCl)CC2)c1
InChIInChI=1S/C15H18ClF3N2/c16-6-1-2-7-20-8-10-21(11-9-20)14-5-3-4-13(12-14)15(17,18)19/h1-5,12H,6-11H2
InChIKeyGZXMNBUIIGMCPL-UHFFFAOYSA-N
XLogP3.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine
CID 77051231
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
CID 173237359
4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine
CID 54071090
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-[(2-chloro-4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 22199130

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine (CID 77051345) is 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCN(CC=CCCl)CC2)c1.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is GZXMNBUIIGMCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2/c16-6-1-2-7-20-8-10-21(11-9-20)14-5-3-4-13(12-14)15(17,18)19/h1-5,12H,6-11H2.
What are the key properties of 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 318.77 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 77051345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).