(2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate

C7H5BrF3NO3S — CID 86052957

IUPAC(2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(Br)n1
InChIInChI=1S/C7H5BrF3NO3S/c1-4-2-3-5(6(8)12-4)15-16(13,14)7(9,10)11/h2-3H,1H3
InChIKeyKCJVUUHFIOUQQV-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.38
Rot. Bonds2

About (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate

(2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate (PubChem CID 86052957) has the molecular formula C7H5BrF3NO3S and a molecular weight of 320.09 g/mol. Its IUPAC name is (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate
PubChem CID86052957
Molecular FormulaC7H5BrF3NO3S
Molecular Weight320.09 g/mol
Exact Mass318.91
IUPAC Name(2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(Br)n1
InChIInChI=1S/C7H5BrF3NO3S/c1-4-2-3-5(6(8)12-4)15-16(13,14)7(9,10)11/h2-3H,1H3
InChIKeyKCJVUUHFIOUQQV-UHFFFAOYSA-N
XLogP2.38
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2-bromo-6-methyl-3-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-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate (CID 86052957) is (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Br)n1.
What is the InChIKey of (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate?
The InChIKey is KCJVUUHFIOUQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO3S/c1-4-2-3-5(6(8)12-4)15-16(13,14)7(9,10)11/h2-3H,1H3.
What are the key properties of (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate?
(2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate has a molecular weight of 320.09 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-methyl-3-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 86052957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).