6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane

C21H24Cl3F3N8O2 — CID 161473534

IUPAC6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane
SMILESC.C.CCOc1nc(Cl)nc(Cc2ccc3nc(C(F)(F)F)[nH]c3c2)n1.CCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C14H11ClF3N5O.C5H5Cl2N3O.2CH4/c1-2-24-13-22-10(21-12(15)23-13)6-7-3-4-8-9(5-7)20-11(19-8)14(16,17)18;1-2-11-5-9-3(6)8-4(7)10-5;;/h3-5H,2,6H2,1H3,(H,19,20);2H2,1H3;2*1H4
InChIKeyWDKDQTCOMCHNHI-UHFFFAOYSA-N
MW583.83 g/mol
LogP6.26
Rot. Bonds6

About 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane

6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane (PubChem CID 161473534) has the molecular formula C21H24Cl3F3N8O2 and a molecular weight of 583.83 g/mol. Its IUPAC name is 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane.

Molecular Properties

Compound Name6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane
PubChem CID161473534
Molecular FormulaC21H24Cl3F3N8O2
Molecular Weight583.83 g/mol
Exact Mass582.10
IUPAC Name6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane
SMILESC.C.CCOc1nc(Cl)nc(Cc2ccc3nc(C(F)(F)F)[nH]c3c2)n1.CCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C14H11ClF3N5O.C5H5Cl2N3O.2CH4/c1-2-24-13-22-10(21-12(15)23-13)6-7-3-4-8-9(5-7)20-11(19-8)14(16,17)18;1-2-11-5-9-3(6)8-4(7)10-5;;/h3-5H,2,6H2,1H3,(H,19,20);2H2,1H3;2*1H4
InChIKeyWDKDQTCOMCHNHI-UHFFFAOYSA-N
XLogP6.26
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane?
The IUPAC name of 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane (CID 161473534) is 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane.
What is the SMILES notation for 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane?
The canonical SMILES for 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane is C.C.CCOc1nc(Cl)nc(Cc2ccc3nc(C(F)(F)F)[nH]c3c2)n1.CCOc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane?
The InChIKey is WDKDQTCOMCHNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O.C5H5Cl2N3O.2CH4/c1-2-24-13-22-10(21-12(15)23-13)6-7-3-4-8-9(5-7)20-11(19-8)14(16,17)18;1-2-11-5-9-3(6)8-4(7)10-5;;/h3-5H,2,6H2,1H3,(H,19,20);2H2,1H3;2*1H4.
What are the key properties of 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane?
6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane has a molecular weight of 583.83 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole;2,4-dichloro-6-ethoxy-1,3,5-triazine;methane is sourced from PubChem (CID 161473534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).