4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine

C9H4BrCl2FN4O — CID 114042895

IUPAC4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(Oc2cc(F)c(Cl)cc2Br)n1
InChIInChI=1S/C9H4BrCl2FN4O/c10-3-1-4(11)5(13)2-6(3)18-9-16-7(12)15-8(14)17-9/h1-2H,(H2,14,15,16,17)
InChIKeyVNGGJCNAFXDWHO-UHFFFAOYSA-N
MW353.97 g/mol
LogP3.45
Rot. Bonds2

About 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine

4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine (PubChem CID 114042895) has the molecular formula C9H4BrCl2FN4O and a molecular weight of 353.97 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine
PubChem CID114042895
Molecular FormulaC9H4BrCl2FN4O
Molecular Weight353.97 g/mol
Exact Mass351.89
IUPAC Name4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine
SMILESNc1nc(Cl)nc(Oc2cc(F)c(Cl)cc2Br)n1
InChIInChI=1S/C9H4BrCl2FN4O/c10-3-1-4(11)5(13)2-6(3)18-9-16-7(12)15-8(14)17-9/h1-2H,(H2,14,15,16,17)
InChIKeyVNGGJCNAFXDWHO-UHFFFAOYSA-N
XLogP3.45
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.97
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine?
The IUPAC name of 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine (CID 114042895) is 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine is Nc1nc(Cl)nc(Oc2cc(F)c(Cl)cc2Br)n1.
What is the InChIKey of 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine?
The InChIKey is VNGGJCNAFXDWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2FN4O/c10-3-1-4(11)5(13)2-6(3)18-9-16-7(12)15-8(14)17-9/h1-2H,(H2,14,15,16,17).
What are the key properties of 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine?
4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine has a molecular weight of 353.97 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-5-fluorophenoxy)-6-chloro-1,3,5-triazin-2-amine is sourced from PubChem (CID 114042895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).