2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid

C8H13F3N2O4S — CID 55058120

IUPAC2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O4S/c1-6(7(14)15)12-2-4-13(5-3-12)18(16,17)8(9,10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyRSMQSBIUXKQXIY-UHFFFAOYSA-N
MW290.26 g/mol
LogP-0.07
Rot. Bonds3

About 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid

2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 55058120) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID55058120
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H13F3N2O4S/c1-6(7(14)15)12-2-4-13(5-3-12)18(16,17)8(9,10)11/h6H,2-5H2,1H3,(H,14,15)
InChIKeyRSMQSBIUXKQXIY-UHFFFAOYSA-N
XLogP-0.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid (CID 55058120) is 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is RSMQSBIUXKQXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c1-6(7(14)15)12-2-4-13(5-3-12)18(16,17)8(9,10)11/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 290.26 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 55058120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).