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

C14H11F4N5O — CID 57169711

IUPAC2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)(F)F)n1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C14H11F4N5O/c1-6(10-5-7-4-8(15)2-3-9(7)24-10)20-13-22-11(14(16,17)18)21-12(19)23-13/h2-6H,1H3,(H3,19,20,21,22,23)
InChIKeyPGNIOQZWSWGVGM-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.53
Rot. Bonds3

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

2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 57169711) has the molecular formula C14H11F4N5O and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID57169711
Molecular FormulaC14H11F4N5O
Molecular Weight341.27 g/mol
Exact Mass341.09
IUPAC Name2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(N)nc(C(F)(F)F)n1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C14H11F4N5O/c1-6(10-5-7-4-8(15)2-3-9(7)24-10)20-13-22-11(14(16,17)18)21-12(19)23-13/h2-6H,1H3,(H3,19,20,21,22,23)
InChIKeyPGNIOQZWSWGVGM-UHFFFAOYSA-N
XLogP3.53
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 57169711) is 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is CC(Nc1nc(N)nc(C(F)(F)F)n1)c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PGNIOQZWSWGVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5O/c1-6(10-5-7-4-8(15)2-3-9(7)24-10)20-13-22-11(14(16,17)18)21-12(19)23-13/h2-6H,1H3,(H3,19,20,21,22,23).
What are the key properties of 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 341.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-fluoro-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57169711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).