N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine

C19H20F3N5O — CID 57001549

IUPACN-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
SMILESCc1ccc2cc(C(C)Nc3nc(N=CC(C)C)nc(C(F)(F)F)n3)oc2c1
InChIInChI=1S/C19H20F3N5O/c1-10(2)9-23-17-25-16(19(20,21)22)26-18(27-17)24-12(4)14-8-13-6-5-11(3)7-15(13)28-14/h5-10,12H,1-4H3,(H,24,25,26,27)
InChIKeyIATVBKCNIQDYHE-UHFFFAOYSA-N
MW391.40 g/mol
LogP5.48
Rot. Bonds5

About N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine

N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine (PubChem CID 57001549) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
PubChem CID57001549
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC NameN-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
SMILESCc1ccc2cc(C(C)Nc3nc(N=CC(C)C)nc(C(F)(F)F)n3)oc2c1
InChIInChI=1S/C19H20F3N5O/c1-10(2)9-23-17-25-16(19(20,21)22)26-18(27-17)24-12(4)14-8-13-6-5-11(3)7-15(13)28-14/h5-10,12H,1-4H3,(H,24,25,26,27)
InChIKeyIATVBKCNIQDYHE-UHFFFAOYSA-N
XLogP5.48
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine (CID 57001549) is N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine is Cc1ccc2cc(C(C)Nc3nc(N=CC(C)C)nc(C(F)(F)F)n3)oc2c1.
What is the InChIKey of N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
The InChIKey is IATVBKCNIQDYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-10(2)9-23-17-25-16(19(20,21)22)26-18(27-17)24-12(4)14-8-13-6-5-11(3)7-15(13)28-14/h5-10,12H,1-4H3,(H,24,25,26,27).
What are the key properties of N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine?
N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine has a molecular weight of 391.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-methyl-1-benzofuran-2-yl)ethyl]-4-(2-methylpropylideneamino)-6-(trifluoromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 57001549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).