2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine

C9H9BrF3NOS — CID 116616479

IUPAC2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine
SMILESFC(F)(F)SCCOc1ccc(CBr)nc1
InChIInChI=1S/C9H9BrF3NOS/c10-5-7-1-2-8(6-14-7)15-3-4-16-9(11,12)13/h1-2,6H,3-5H2
InChIKeyXPIQBENHFUMSRI-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.61
Rot. Bonds5

About 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine

2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine (PubChem CID 116616479) has the molecular formula C9H9BrF3NOS and a molecular weight of 316.14 g/mol. Its IUPAC name is 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine.

Molecular Properties

Compound Name2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine
PubChem CID116616479
Molecular FormulaC9H9BrF3NOS
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC Name2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine
SMILESFC(F)(F)SCCOc1ccc(CBr)nc1
InChIInChI=1S/C9H9BrF3NOS/c10-5-7-1-2-8(6-14-7)15-3-4-16-9(11,12)13/h1-2,6H,3-5H2
InChIKeyXPIQBENHFUMSRI-UHFFFAOYSA-N
XLogP3.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine?
The IUPAC name of 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine (CID 116616479) is 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine.
What is the SMILES notation for 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine?
The canonical SMILES for 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine is FC(F)(F)SCCOc1ccc(CBr)nc1.
What is the InChIKey of 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine?
The InChIKey is XPIQBENHFUMSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NOS/c10-5-7-1-2-8(6-14-7)15-3-4-16-9(11,12)13/h1-2,6H,3-5H2.
What are the key properties of 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine?
2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine has a molecular weight of 316.14 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-[2-(trifluoromethylsulfanyl)ethoxy]pyridine is sourced from PubChem (CID 116616479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).