1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine

C20H22F4N2S — CID 57398352

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine
SMILESFc1ccc(SCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F4N2S/c21-17-4-8-19(9-5-17)27-15-1-10-25-11-13-26(14-12-25)18-6-2-16(3-7-18)20(22,23)24/h2-9H,1,10-15H2
InChIKeyQLMIVFXMQPUHKG-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.15
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine

1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine (PubChem CID 57398352) has the molecular formula C20H22F4N2S and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine
PubChem CID57398352
Molecular FormulaC20H22F4N2S
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine
SMILESFc1ccc(SCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F4N2S/c21-17-4-8-19(9-5-17)27-15-1-10-25-11-13-26(14-12-25)18-6-2-16(3-7-18)20(22,23)24/h2-9H,1,10-15H2
InChIKeyQLMIVFXMQPUHKG-UHFFFAOYSA-N
XLogP5.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine (CID 57398352) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine is Fc1ccc(SCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is QLMIVFXMQPUHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2S/c21-17-4-8-19(9-5-17)27-15-1-10-25-11-13-26(14-12-25)18-6-2-16(3-7-18)20(22,23)24/h2-9H,1,10-15H2.
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 398.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 57398352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).