4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine

C18H18F6IN5O — CID 3482932

IUPAC4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine
SMILESFC(F)(F)C(Oc1nc(Nc2ccc(I)cc2)nc(N2CCCCCC2)n1)C(F)(F)F
InChIInChI=1S/C18H18F6IN5O/c19-17(20,21)13(18(22,23)24)31-16-28-14(26-12-7-5-11(25)6-8-12)27-15(29-16)30-9-3-1-2-4-10-30/h5-8,13H,1-4,9-10H2,(H,26,27,28,29)
InChIKeyNIJQPHQCODUROE-UHFFFAOYSA-N
MW561.27 g/mol
LogP5.47
Rot. Bonds5

About 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine

4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine (PubChem CID 3482932) has the molecular formula C18H18F6IN5O and a molecular weight of 561.27 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine
PubChem CID3482932
Molecular FormulaC18H18F6IN5O
Molecular Weight561.27 g/mol
Exact Mass561.05
IUPAC Name4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine
SMILESFC(F)(F)C(Oc1nc(Nc2ccc(I)cc2)nc(N2CCCCCC2)n1)C(F)(F)F
InChIInChI=1S/C18H18F6IN5O/c19-17(20,21)13(18(22,23)24)31-16-28-14(26-12-7-5-11(25)6-8-12)27-15(29-16)30-9-3-1-2-4-10-30/h5-8,13H,1-4,9-10H2,(H,26,27,28,29)
InChIKeyNIJQPHQCODUROE-UHFFFAOYSA-N
XLogP5.47
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.27
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine (CID 3482932) is 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine is FC(F)(F)C(Oc1nc(Nc2ccc(I)cc2)nc(N2CCCCCC2)n1)C(F)(F)F.
What is the InChIKey of 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine?
The InChIKey is NIJQPHQCODUROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6IN5O/c19-17(20,21)13(18(22,23)24)31-16-28-14(26-12-7-5-11(25)6-8-12)27-15(29-16)30-9-3-1-2-4-10-30/h5-8,13H,1-4,9-10H2,(H,26,27,28,29).
What are the key properties of 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine?
4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine has a molecular weight of 561.27 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-(4-iodophenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 3482932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).