3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine

C11H9BrFN3O — CID 114448545

IUPAC3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(Oc2ccc(Br)c(F)c2)nc1C
InChIInChI=1S/C11H9BrFN3O/c1-6-7(2)15-16-11(14-6)17-8-3-4-9(12)10(13)5-8/h3-5H,1-2H3
InChIKeyYZFBXPJFXMQODX-UHFFFAOYSA-N
MW298.12 g/mol
LogP3.18
Rot. Bonds2

About 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine

3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine (PubChem CID 114448545) has the molecular formula C11H9BrFN3O and a molecular weight of 298.12 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine
PubChem CID114448545
Molecular FormulaC11H9BrFN3O
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(Oc2ccc(Br)c(F)c2)nc1C
InChIInChI=1S/C11H9BrFN3O/c1-6-7(2)15-16-11(14-6)17-8-3-4-9(12)10(13)5-8/h3-5H,1-2H3
InChIKeyYZFBXPJFXMQODX-UHFFFAOYSA-N
XLogP3.18
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine (CID 114448545) is 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine is Cc1nnc(Oc2ccc(Br)c(F)c2)nc1C.
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine?
The InChIKey is YZFBXPJFXMQODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O/c1-6-7(2)15-16-11(14-6)17-8-3-4-9(12)10(13)5-8/h3-5H,1-2H3.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine?
3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine has a molecular weight of 298.12 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenoxy)-5,6-dimethyl-1,2,4-triazine is sourced from PubChem (CID 114448545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).