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

C11H10BrFN4O — CID 103483714

IUPAC5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline
SMILESCc1nnc(Oc2cc(F)c(Br)cc2N)nc1C
InChIInChI=1S/C11H10BrFN4O/c1-5-6(2)16-17-11(15-5)18-10-4-8(13)7(12)3-9(10)14/h3-4H,14H2,1-2H3
InChIKeyRQBYNTQZHPPFFU-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.76
Rot. Bonds2

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

5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline (PubChem CID 103483714) has the molecular formula C11H10BrFN4O and a molecular weight of 313.13 g/mol. Its IUPAC name is 5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline
PubChem CID103483714
Molecular FormulaC11H10BrFN4O
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC Name5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline
SMILESCc1nnc(Oc2cc(F)c(Br)cc2N)nc1C
InChIInChI=1S/C11H10BrFN4O/c1-5-6(2)16-17-11(15-5)18-10-4-8(13)7(12)3-9(10)14/h3-4H,14H2,1-2H3
InChIKeyRQBYNTQZHPPFFU-UHFFFAOYSA-N
XLogP2.76
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.76
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-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
The IUPAC name of 5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline (CID 103483714) is 5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline is Cc1nnc(Oc2cc(F)c(Br)cc2N)nc1C.
What is the InChIKey of 5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
The InChIKey is RQBYNTQZHPPFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O/c1-5-6(2)16-17-11(15-5)18-10-4-8(13)7(12)3-9(10)14/h3-4H,14H2,1-2H3.
What are the key properties of 5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline?
5-bromo-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline has a molecular weight of 313.13 g/mol, XLogP of 2.76, 2 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-dimethyl-1,2,4-triazin-3-yl)oxy]-4-fluoroaniline is sourced from PubChem (CID 103483714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).