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

C12H12BrFN4O2 — CID 81325572

IUPAC4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(N)nc(Oc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C12H12BrFN4O2/c1-2-3-19-11-16-10(15)17-12(18-11)20-9-5-7(13)4-8(14)6-9/h4-6H,2-3H2,1H3,(H2,15,16,17,18)
InChIKeyDQVYXVURPOICHO-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.94
Rot. Bonds5

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

4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine (PubChem CID 81325572) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine
PubChem CID81325572
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(N)nc(Oc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C12H12BrFN4O2/c1-2-3-19-11-16-10(15)17-12(18-11)20-9-5-7(13)4-8(14)6-9/h4-6H,2-3H2,1H3,(H2,15,16,17,18)
InChIKeyDQVYXVURPOICHO-UHFFFAOYSA-N
XLogP2.94
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.94
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-propoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine (CID 81325572) is 4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine is CCCOc1nc(N)nc(Oc2cc(F)cc(Br)c2)n1.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine?
The InChIKey is DQVYXVURPOICHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-2-3-19-11-16-10(15)17-12(18-11)20-9-5-7(13)4-8(14)6-9/h4-6H,2-3H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine?
4-(3-bromo-5-fluorophenoxy)-6-propoxy-1,3,5-triazin-2-amine has a molecular weight of 343.16 g/mol, XLogP of 2.94, 5 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-propoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 81325572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).