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

C16H16F3N5O — CID 57020566

IUPAC2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)c2cc(C(C)Nc3nc(N)nc(C(F)(F)F)n3)oc2c1
InChIInChI=1S/C16H16F3N5O/c1-7-4-8(2)10-6-11(25-12(10)5-7)9(3)21-15-23-13(16(17,18)19)22-14(20)24-15/h4-6,9H,1-3H3,(H3,20,21,22,23,24)
InChIKeyYXPDGQNTCWPDEK-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.01
Rot. Bonds3

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

2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 57020566) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID57020566
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)c2cc(C(C)Nc3nc(N)nc(C(F)(F)F)n3)oc2c1
InChIInChI=1S/C16H16F3N5O/c1-7-4-8(2)10-6-11(25-12(10)5-7)9(3)21-15-23-13(16(17,18)19)22-14(20)24-15/h4-6,9H,1-3H3,(H3,20,21,22,23,24)
InChIKeyYXPDGQNTCWPDEK-UHFFFAOYSA-N
XLogP4.01
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 57020566) is 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is Cc1cc(C)c2cc(C(C)Nc3nc(N)nc(C(F)(F)F)n3)oc2c1.
What is the InChIKey of 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YXPDGQNTCWPDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-7-4-8(2)10-6-11(25-12(10)5-7)9(3)21-15-23-13(16(17,18)19)22-14(20)24-15/h4-6,9H,1-3H3,(H3,20,21,22,23,24).
What are the key properties of 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 351.33 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4,6-dimethyl-1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57020566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).