1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine

C18H21F3N2S2 — CID 19372867

IUPAC1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCCSc3cccs3)CC2)c1
InChIInChI=1S/C18H21F3N2S2/c19-18(20,21)15-4-1-5-16(14-15)23-10-8-22(9-11-23)7-3-13-25-17-6-2-12-24-17/h1-2,4-6,12,14H,3,7-11,13H2
InChIKeyWJHPWWKLDSESSY-UHFFFAOYSA-N
MW386.51 g/mol
LogP5.07
Rot. Bonds6

About 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine

1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 19372867) has the molecular formula C18H21F3N2S2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID19372867
Molecular FormulaC18H21F3N2S2
Molecular Weight386.51 g/mol
Exact Mass386.11
IUPAC Name1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCCSc3cccs3)CC2)c1
InChIInChI=1S/C18H21F3N2S2/c19-18(20,21)15-4-1-5-16(14-15)23-10-8-22(9-11-23)7-3-13-25-17-6-2-12-24-17/h1-2,4-6,12,14H,3,7-11,13H2
InChIKeyWJHPWWKLDSESSY-UHFFFAOYSA-N
XLogP5.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
4-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 14126759
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
2-thiophen-2-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 46807557
1-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 11512090
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554074
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900

Frequently Asked Questions

What is the IUPAC name of 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine (CID 19372867) is 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCN(CCCSc3cccs3)CC2)c1.
What is the InChIKey of 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is WJHPWWKLDSESSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2S2/c19-18(20,21)15-4-1-5-16(14-15)23-10-8-22(9-11-23)7-3-13-25-17-6-2-12-24-17/h1-2,4-6,12,14H,3,7-11,13H2.
What are the key properties of 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 386.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-thiophen-2-ylsulfanylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 19372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).