4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid

C8H11F4NO5S — CID 170164780

IUPAC4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(COS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F4NO5S/c9-7(1-3-13(4-2-7)6(14)15)5-18-19(16,17)8(10,11)12/h1-5H2,(H,14,15)
InChIKeyFHXVRVQUGGXWBH-UHFFFAOYSA-N
MW309.24 g/mol
LogP1.33
Rot. Bonds3

About 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid

4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid (PubChem CID 170164780) has the molecular formula C8H11F4NO5S and a molecular weight of 309.24 g/mol. Its IUPAC name is 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid
PubChem CID170164780
Molecular FormulaC8H11F4NO5S
Molecular Weight309.24 g/mol
Exact Mass309.03
IUPAC Name4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(COS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H11F4NO5S/c9-7(1-3-13(4-2-7)6(14)15)5-18-19(16,17)8(10,11)12/h1-5H2,(H,14,15)
InChIKeyFHXVRVQUGGXWBH-UHFFFAOYSA-N
XLogP1.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.33
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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Related Compounds

4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid
CID 161175898
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
(4-methyl-1-bicyclo[2.2.2]octanyl)methyl trifluoromethanesulfonate
CID 167714957
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid
CID 141414926
(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
CID 88593992
tert-butyl 4-methyl-4-[4-methyl-2-(trifluoromethylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 143445806
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
methyl 4-fluoro-4-prop-2-ynylpiperidine-1-carboxylate
CID 175259340
tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
CID 165433830
4-deuteriooxycarbonyl-4-fluoropiperidine-1-carboxylic acid
CID 175765510
3-fluoro-3-(methoxymethyl)azetidine-1-carboxylic acid
CID 175890600

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid (CID 170164780) is 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(F)(COS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid?
The InChIKey is FHXVRVQUGGXWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NO5S/c9-7(1-3-13(4-2-7)6(14)15)5-18-19(16,17)8(10,11)12/h1-5H2,(H,14,15).
What are the key properties of 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid?
4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid has a molecular weight of 309.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 170164780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).