2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine

C16H15F4N5O — CID 57173760

IUPAC2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2cc(C(C)Nc3nc(N)nc(C(F)(F)C(F)F)n3)oc2c1
InChIInChI=1S/C16H15F4N5O/c1-7-3-4-9-6-10(26-11(9)5-7)8(2)22-15-24-13(23-14(21)25-15)16(19,20)12(17)18/h3-6,8,12H,1-2H3,(H3,21,22,23,24,25)
InChIKeyIXANVLSWRHKDIQ-UHFFFAOYSA-N
MW369.32 g/mol
LogP4.04
Rot. Bonds5

About 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 57173760) has the molecular formula C16H15F4N5O and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID57173760
Molecular FormulaC16H15F4N5O
Molecular Weight369.32 g/mol
Exact Mass369.12
IUPAC Name2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc2cc(C(C)Nc3nc(N)nc(C(F)(F)C(F)F)n3)oc2c1
InChIInChI=1S/C16H15F4N5O/c1-7-3-4-9-6-10(26-11(9)5-7)8(2)22-15-24-13(23-14(21)25-15)16(19,20)12(17)18/h3-6,8,12H,1-2H3,(H3,21,22,23,24,25)
InChIKeyIXANVLSWRHKDIQ-UHFFFAOYSA-N
XLogP4.04
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (CID 57173760) is 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine is Cc1ccc2cc(C(C)Nc3nc(N)nc(C(F)(F)C(F)F)n3)oc2c1.
What is the InChIKey of 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is IXANVLSWRHKDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5O/c1-7-3-4-9-6-10(26-11(9)5-7)8(2)22-15-24-13(23-14(21)25-15)16(19,20)12(17)18/h3-6,8,12H,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 369.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57173760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).