5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline

C13H14BrFN4O — CID 103483750

IUPAC5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline
SMILESCCc1nnc(Oc2cc(F)c(Br)cc2N)nc1CC
InChIInChI=1S/C13H14BrFN4O/c1-3-10-11(4-2)18-19-13(17-10)20-12-6-8(15)7(14)5-9(12)16/h5-6H,3-4,16H2,1-2H3
InChIKeyBHMCTUBATBJITI-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.27
Rot. Bonds4

About 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline

5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline (PubChem CID 103483750) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline
PubChem CID103483750
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline
SMILESCCc1nnc(Oc2cc(F)c(Br)cc2N)nc1CC
InChIInChI=1S/C13H14BrFN4O/c1-3-10-11(4-2)18-19-13(17-10)20-12-6-8(15)7(14)5-9(12)16/h5-6H,3-4,16H2,1-2H3
InChIKeyBHMCTUBATBJITI-UHFFFAOYSA-N
XLogP3.27
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
The IUPAC name of 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline (CID 103483750) is 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline is CCc1nnc(Oc2cc(F)c(Br)cc2N)nc1CC.
What is the InChIKey of 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
The InChIKey is BHMCTUBATBJITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-3-10-11(4-2)18-19-13(17-10)20-12-6-8(15)7(14)5-9(12)16/h5-6H,3-4,16H2,1-2H3.
What are the key properties of 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline has a molecular weight of 341.18 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline is sourced from PubChem (CID 103483750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).