4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde

C8H13F3N2O3S — CID 118273770

IUPAC4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)1-6-17(15,16)13-4-2-12(7-14)3-5-13/h7H,1-6H2
InChIKeyGATLCOMQTHVIJT-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.04
Rot. Bonds4

About 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde

4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde (PubChem CID 118273770) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde
PubChem CID118273770
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)1-6-17(15,16)13-4-2-12(7-14)3-5-13/h7H,1-6H2
InChIKeyGATLCOMQTHVIJT-UHFFFAOYSA-N
XLogP0.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one
CID 46199858
4-(1,1,2,2,3,3-Hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde
CID 88542743
4-(1,1,2,2,3,3-Hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde
CID 123483820
4-(Trifluoromethylsulfonyl)piperazine-1-carbaldehyde
CID 175455149
2,2,2-Trifluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 62728775
2,2-Difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 103515131
1-(4-Butylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone
CID 108567601
1-(4-Ethylsulfonylpiperazin-1-yl)-2,2,2-trifluoroethanone
CID 108567603
2,2-Difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone
CID 122142008
4-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)piperazine-1-carbaldehyde
CID 153691263
4-Propan-2-ylsulfonylpiperazine-1-carbaldehyde
CID 4992230
4-Ethylsulfonylpiperazine-1-carbaldehyde
CID 57948607

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde (CID 118273770) is 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde?
The InChIKey is GATLCOMQTHVIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c9-8(10,11)1-6-17(15,16)13-4-2-12(7-14)3-5-13/h7H,1-6H2.
What are the key properties of 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde?
4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde has a molecular weight of 274.26 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylsulfonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 118273770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).