1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid

C9H15F3N2O4S — CID 83058102

IUPAC1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4S/c10-9(11,12)2-1-5-19(17,18)14-4-3-13-6-7(14)8(15)16/h7,13H,1-6H2,(H,15,16)
InChIKeyKRXTUHYIHKNREF-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.02
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid

1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid (PubChem CID 83058102) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid
PubChem CID83058102
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4S/c10-9(11,12)2-1-5-19(17,18)14-4-3-13-6-7(14)8(15)16/h7,13H,1-6H2,(H,15,16)
InChIKeyKRXTUHYIHKNREF-UHFFFAOYSA-N
XLogP0.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid (CID 83058102) is 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid is O=C(O)C1CNCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
The InChIKey is KRXTUHYIHKNREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4S/c10-9(11,12)2-1-5-19(17,18)14-4-3-13-6-7(14)8(15)16/h7,13H,1-6H2,(H,15,16).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid?
1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 83058102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).