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

C12H8ClFN6O — CID 80862731

IUPAC4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(Oc2ccc(F)c(Cl)c2)nc(-n2ccnc2)n1
InChIInChI=1S/C12H8ClFN6O/c13-8-5-7(1-2-9(8)14)21-12-18-10(15)17-11(19-12)20-4-3-16-6-20/h1-6H,(H2,15,17,18,19)
InChIKeyISEHNHXQJRYGST-UHFFFAOYSA-N
MW306.69 g/mol
LogP2.22
Rot. Bonds3

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

4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 80862731) has the molecular formula C12H8ClFN6O and a molecular weight of 306.69 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine
PubChem CID80862731
Molecular FormulaC12H8ClFN6O
Molecular Weight306.69 g/mol
Exact Mass306.04
IUPAC Name4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(Oc2ccc(F)c(Cl)c2)nc(-n2ccnc2)n1
InChIInChI=1S/C12H8ClFN6O/c13-8-5-7(1-2-9(8)14)21-12-18-10(15)17-11(19-12)20-4-3-16-6-20/h1-6H,(H2,15,17,18,19)
InChIKeyISEHNHXQJRYGST-UHFFFAOYSA-N
XLogP2.22
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine (CID 80862731) is 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine is Nc1nc(Oc2ccc(F)c(Cl)c2)nc(-n2ccnc2)n1.
What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is ISEHNHXQJRYGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN6O/c13-8-5-7(1-2-9(8)14)21-12-18-10(15)17-11(19-12)20-4-3-16-6-20/h1-6H,(H2,15,17,18,19).
What are the key properties of 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine?
4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 306.69 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenoxy)-6-imidazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80862731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).