2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline

C12H16F3N3O2S — CID 61114608

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-5-7-18(8-6-17)21(19,20)11-4-2-1-3-10(11)16/h1-4H,5-9,16H2
InChIKeyGKOALXVGCPINQD-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.14
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline (PubChem CID 61114608) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline
PubChem CID61114608
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccccc1S(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-5-7-18(8-6-17)21(19,20)11-4-2-1-3-10(11)16/h1-4H,5-9,16H2
InChIKeyGKOALXVGCPINQD-UHFFFAOYSA-N
XLogP1.14
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline (CID 61114608) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline is Nc1ccccc1S(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is GKOALXVGCPINQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-5-7-18(8-6-17)21(19,20)11-4-2-1-3-10(11)16/h1-4H,5-9,16H2.
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 323.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 61114608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).