2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine

C17H17F4N5O — CID 57196470

IUPAC2-N-[1-(6,7-dimethyl-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)oc2c1C
InChIInChI=1S/C17H17F4N5O/c1-7-4-5-10-6-11(27-12(10)8(7)2)9(3)23-16-25-14(24-15(22)26-16)17(20,21)13(18)19/h4-6,9,13H,1-3H3,(H3,22,23,24,25,26)
InChIKeyGAUVYUGVOITTFE-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.35
Rot. Bonds5

About 2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 57196470) has the molecular formula C17H17F4N5O and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID57196470
Molecular FormulaC17H17F4N5O
Molecular Weight383.35 g/mol
Exact Mass383.14
IUPAC Name2-N-[1-(6,7-dimethyl-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)oc2c1C
InChIInChI=1S/C17H17F4N5O/c1-7-4-5-10-6-11(27-12(10)8(7)2)9(3)23-16-25-14(24-15(22)26-16)17(20,21)13(18)19/h4-6,9,13H,1-3H3,(H3,22,23,24,25,26)
InChIKeyGAUVYUGVOITTFE-UHFFFAOYSA-N
XLogP4.35
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.35
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-(6,7-dimethyl-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-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine (CID 57196470) is 2-N-[1-(6,7-dimethyl-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-(6,7-dimethyl-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-(6,7-dimethyl-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)oc2c1C.
What is the InChIKey of 2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GAUVYUGVOITTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N5O/c1-7-4-5-10-6-11(27-12(10)8(7)2)9(3)23-16-25-14(24-15(22)26-16)17(20,21)13(18)19/h4-6,9,13H,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 383.35 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(6,7-dimethyl-1-benzofuran-2-yl)ethyl]-6-(1,1,2,2-tetrafluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57196470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).