3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine

C13H12BrF2N3O — CID 107099288

IUPAC3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(Oc2cc(Br)cc(F)c2F)nc1CC
InChIInChI=1S/C13H12BrF2N3O/c1-3-9-10(4-2)18-19-13(17-9)20-11-6-7(14)5-8(15)12(11)16/h5-6H,3-4H2,1-2H3
InChIKeyWJXOPNFYQFJDTJ-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.83
Rot. Bonds4

About 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine

3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine (PubChem CID 107099288) has the molecular formula C13H12BrF2N3O and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine
PubChem CID107099288
Molecular FormulaC13H12BrF2N3O
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine
SMILESCCc1nnc(Oc2cc(Br)cc(F)c2F)nc1CC
InChIInChI=1S/C13H12BrF2N3O/c1-3-9-10(4-2)18-19-13(17-9)20-11-6-7(14)5-8(15)12(11)16/h5-6H,3-4H2,1-2H3
InChIKeyWJXOPNFYQFJDTJ-UHFFFAOYSA-N
XLogP3.83
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine (CID 107099288) is 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine.
What is the SMILES notation for 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The canonical SMILES for 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine is CCc1nnc(Oc2cc(Br)cc(F)c2F)nc1CC.
What is the InChIKey of 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine?
The InChIKey is WJXOPNFYQFJDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O/c1-3-9-10(4-2)18-19-13(17-9)20-11-6-7(14)5-8(15)12(11)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine?
3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine has a molecular weight of 344.16 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-difluorophenoxy)-5,6-diethyl-1,2,4-triazine is sourced from PubChem (CID 107099288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).