[2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate

C7H3F6NO3S — CID 90159424

IUPAC[2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C7H3F6NO3S/c8-6(9,10)5-3-4(1-2-14-5)17-18(15,16)7(11,12)13/h1-3H
InChIKeyABCYVXOLXFNJBA-UHFFFAOYSA-N
MW295.16 g/mol
LogP2.33
Rot. Bonds2

About [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate

[2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 90159424) has the molecular formula C7H3F6NO3S and a molecular weight of 295.16 g/mol. Its IUPAC name is [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate
PubChem CID90159424
Molecular FormulaC7H3F6NO3S
Molecular Weight295.16 g/mol
Exact Mass294.97
IUPAC Name[2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C7H3F6NO3S/c8-6(9,10)5-3-4(1-2-14-5)17-18(15,16)7(11,12)13/h1-3H
InChIKeyABCYVXOLXFNJBA-UHFFFAOYSA-N
XLogP2.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 52.33
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'}

Analyze [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate (CID 90159424) is [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccnc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is ABCYVXOLXFNJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F6NO3S/c8-6(9,10)5-3-4(1-2-14-5)17-18(15,16)7(11,12)13/h1-3H.
What are the key properties of [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate?
[2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 295.16 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 90159424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).