4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine

C13H14BrFN4O2 — CID 81314804

IUPAC4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine
SMILESCCNc1nc(OCC)nc(Oc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C13H14BrFN4O2/c1-3-16-11-17-12(20-4-2)19-13(18-11)21-10-6-8(14)5-9(15)7-10/h5-7H,3-4H2,1-2H3,(H,16,17,18,19)
InChIKeyUFTPABJILKJRBR-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.40
Rot. Bonds6

About 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine

4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine (PubChem CID 81314804) has the molecular formula C13H14BrFN4O2 and a molecular weight of 357.18 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine
PubChem CID81314804
Molecular FormulaC13H14BrFN4O2
Molecular Weight357.18 g/mol
Exact Mass356.03
IUPAC Name4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine
SMILESCCNc1nc(OCC)nc(Oc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C13H14BrFN4O2/c1-3-16-11-17-12(20-4-2)19-13(18-11)21-10-6-8(14)5-9(15)7-10/h5-7H,3-4H2,1-2H3,(H,16,17,18,19)
InChIKeyUFTPABJILKJRBR-UHFFFAOYSA-N
XLogP3.40
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine (CID 81314804) is 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine is CCNc1nc(OCC)nc(Oc2cc(F)cc(Br)c2)n1.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine?
The InChIKey is UFTPABJILKJRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O2/c1-3-16-11-17-12(20-4-2)19-13(18-11)21-10-6-8(14)5-9(15)7-10/h5-7H,3-4H2,1-2H3,(H,16,17,18,19).
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine?
4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine has a molecular weight of 357.18 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluorophenoxy)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 81314804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).