4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid

C13H13F4NO5S — CID 23141819

IUPAC4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(F)ccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H13F4NO5S/c14-9-1-2-11(23-24(21,22)13(15,16)17)10(7-9)8-3-5-18(6-4-8)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyZLZQIEYKESRBPK-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.91
Rot. Bonds3

About 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid

4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 23141819) has the molecular formula C13H13F4NO5S and a molecular weight of 371.31 g/mol. Its IUPAC name is 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
PubChem CID23141819
Molecular FormulaC13H13F4NO5S
Molecular Weight371.31 g/mol
Exact Mass371.05
IUPAC Name4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(F)ccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H13F4NO5S/c14-9-1-2-11(23-24(21,22)13(15,16)17)10(7-9)8-3-5-18(6-4-8)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyZLZQIEYKESRBPK-UHFFFAOYSA-N
XLogP2.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid (CID 23141819) is 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(F)ccc2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is ZLZQIEYKESRBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO5S/c14-9-1-2-11(23-24(21,22)13(15,16)17)10(7-9)8-3-5-18(6-4-8)12(19)20/h1-2,7-8H,3-6H2,(H,19,20).
What are the key properties of 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid?
4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 371.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 23141819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).