[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate

C13H7F6NO3S — CID 168993357

IUPAC[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C(F)(F)F
InChIInChI=1S/C13H7F6NO3S/c14-12(15,16)11-6-3-9(7-20-11)8-1-4-10(5-2-8)23-24(21,22)13(17,18)19/h1-7H
InChIKeyQZEYSPZRQVOWNU-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.00
Rot. Bonds3

About [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate

[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate (PubChem CID 168993357) has the molecular formula C13H7F6NO3S and a molecular weight of 371.26 g/mol. Its IUPAC name is [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate
PubChem CID168993357
Molecular FormulaC13H7F6NO3S
Molecular Weight371.26 g/mol
Exact Mass371.01
IUPAC Name[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C(F)(F)F
InChIInChI=1S/C13H7F6NO3S/c14-12(15,16)11-6-3-9(7-20-11)8-1-4-10(5-2-8)23-24(21,22)13(17,18)19/h1-7H
InChIKeyQZEYSPZRQVOWNU-UHFFFAOYSA-N
XLogP4.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.00
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 [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] 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 [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate (CID 168993357) is [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The InChIKey is QZEYSPZRQVOWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NO3S/c14-12(15,16)11-6-3-9(7-20-11)8-1-4-10(5-2-8)23-24(21,22)13(17,18)19/h1-7H.
What are the key properties of [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate?
[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate has a molecular weight of 371.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(trifluoromethyl)-3-pyridinyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 168993357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).