4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde

C6H9F3N2O3S — CID 175455149

IUPAC4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-10(5-12)2-4-11/h5H,1-4H2
InChIKeyOBQVGFSOBXGONA-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.39
Rot. Bonds2

About 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde

4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde (PubChem CID 175455149) has the molecular formula C6H9F3N2O3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde
PubChem CID175455149
Molecular FormulaC6H9F3N2O3S
Molecular Weight246.21 g/mol
Exact Mass246.03
IUPAC Name4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-10(5-12)2-4-11/h5H,1-4H2
InChIKeyOBQVGFSOBXGONA-UHFFFAOYSA-N
XLogP-0.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methanesulfonylpiperazine-1-carbaldehyde
CID 17612069
2,2,2-Trifluoro-1-[4-(methanesulfonyl)piperazin-1-yl]ethan-1-one
CID 57357273
4-(3,3,3-Trifluoropropylsulfonyl)piperazine-1-carbaldehyde
CID 118273770
1-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]ethanone
CID 126758715
4-(Trifluoromethylsulfonyl)piperazine-1-carboxylic acid
CID 140288853
2,2-Difluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 103514727
4-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)piperazine-1-carbaldehyde
CID 153691263

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde (CID 175455149) is 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde?
The InChIKey is OBQVGFSOBXGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-10(5-12)2-4-11/h5H,1-4H2.
What are the key properties of 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde?
4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde has a molecular weight of 246.21 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 175455149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).