1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

C19H19F5N2O3S — CID 10114811

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19F5N2O3S/c20-15-6-5-14(16(21)13-15)7-8-25-9-11-26(12-10-25)30(27,28)18-4-2-1-3-17(18)29-19(22,23)24/h1-6,13H,7-12H2
InChIKeyAIGOGXUCPOFSNL-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.41
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 10114811) has the molecular formula C19H19F5N2O3S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID10114811
Molecular FormulaC19H19F5N2O3S
Molecular Weight450.43 g/mol
Exact Mass450.10
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H19F5N2O3S/c20-15-6-5-14(16(21)13-15)7-8-25-9-11-26(12-10-25)30(27,28)18-4-2-1-3-17(18)29-19(22,23)24/h1-6,13H,7-12H2
InChIKeyAIGOGXUCPOFSNL-UHFFFAOYSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (CID 10114811) is 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is O=S(=O)(c1ccccc1OC(F)(F)F)N1CCN(CCc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is AIGOGXUCPOFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N2O3S/c20-15-6-5-14(16(21)13-15)7-8-25-9-11-26(12-10-25)30(27,28)18-4-2-1-3-17(18)29-19(22,23)24/h1-6,13H,7-12H2.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 450.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 10114811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).