1-pyridin-3-ylethyl trifluoromethanesulfonate

C8H8F3NO3S — CID 102621653

IUPAC1-pyridin-3-ylethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1cccnc1
InChIInChI=1S/C8H8F3NO3S/c1-6(7-3-2-4-12-5-7)15-16(13,14)8(9,10)11/h2-6H,1H3
InChIKeyJNKDLGXOZFOKPY-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.01
Rot. Bonds3

About 1-pyridin-3-ylethyl trifluoromethanesulfonate

1-pyridin-3-ylethyl trifluoromethanesulfonate (PubChem CID 102621653) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-pyridin-3-ylethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-pyridin-3-ylethyl trifluoromethanesulfonate
PubChem CID102621653
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name1-pyridin-3-ylethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1cccnc1
InChIInChI=1S/C8H8F3NO3S/c1-6(7-3-2-4-12-5-7)15-16(13,14)8(9,10)11/h2-6H,1H3
InChIKeyJNKDLGXOZFOKPY-UHFFFAOYSA-N
XLogP2.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
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

3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
(1S)-2-fluoro-2-methyl-1-pyridin-3-ylpropan-1-ol
CID 124567765
1-pyridin-3-ylethyl sulfite
CID 174501861
(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 118106737
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
N-methyl-N-[(1R)-1-pyridin-3-ylethyl]-2-(trifluoromethoxy)benzamide
CID 124614857
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
CID 81406791
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
3-methyl-2-pyridin-3-ylpentanoic acid
CID 80522853
(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
CID 139986370
(2,2,2-trifluoro-1-pyridin-3-ylethyl) furan-2-sulfonate
CID 167743029

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylethyl trifluoromethanesulfonate?
The IUPAC name of 1-pyridin-3-ylethyl trifluoromethanesulfonate (CID 102621653) is 1-pyridin-3-ylethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-pyridin-3-ylethyl trifluoromethanesulfonate?
The canonical SMILES for 1-pyridin-3-ylethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)c1cccnc1.
What is the InChIKey of 1-pyridin-3-ylethyl trifluoromethanesulfonate?
The InChIKey is JNKDLGXOZFOKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c1-6(7-3-2-4-12-5-7)15-16(13,14)8(9,10)11/h2-6H,1H3.
What are the key properties of 1-pyridin-3-ylethyl trifluoromethanesulfonate?
1-pyridin-3-ylethyl trifluoromethanesulfonate has a molecular weight of 255.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylethyl trifluoromethanesulfonate is sourced from PubChem (CID 102621653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).