5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine

C11H9BrF3NO — CID 170466988

IUPAC5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine
SMILESFC(F)(F)COc1ccc(C#CCCBr)cn1
InChIInChI=1S/C11H9BrF3NO/c12-6-2-1-3-9-4-5-10(16-7-9)17-8-11(13,14)15/h4-5,7H,2,6,8H2
InChIKeyOXTGNULGPGUUHQ-UHFFFAOYSA-N
MW308.10 g/mol
LogP3.16
Rot. Bonds3

About 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine

5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 170466988) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine
PubChem CID170466988
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine
SMILESFC(F)(F)COc1ccc(C#CCCBr)cn1
InChIInChI=1S/C11H9BrF3NO/c12-6-2-1-3-9-4-5-10(16-7-9)17-8-11(13,14)15/h4-5,7H,2,6,8H2
InChIKeyOXTGNULGPGUUHQ-UHFFFAOYSA-N
XLogP3.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine (CID 170466988) is 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine is FC(F)(F)COc1ccc(C#CCCBr)cn1.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is OXTGNULGPGUUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c12-6-2-1-3-9-4-5-10(16-7-9)17-8-11(13,14)15/h4-5,7H,2,6,8H2.
What are the key properties of 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine?
5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 308.10 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 170466988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).