[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate

C18H13F4N5O3 — CID 27277785

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
SMILESNc1nc(COC(=O)c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H13F4N5O3/c19-11-3-5-12(6-4-11)24-17-26-14(25-16(23)27-17)9-29-15(28)10-1-7-13(8-2-10)30-18(20,21)22/h1-8H,9H2,(H3,23,24,25,26,27)
InChIKeyVMCRIAPNTRDOOI-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.59
Rot. Bonds6

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate (PubChem CID 27277785) has the molecular formula C18H13F4N5O3 and a molecular weight of 423.33 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
PubChem CID27277785
Molecular FormulaC18H13F4N5O3
Molecular Weight423.33 g/mol
Exact Mass423.10
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
SMILESNc1nc(COC(=O)c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H13F4N5O3/c19-11-3-5-12(6-4-11)24-17-26-14(25-16(23)27-17)9-29-15(28)10-1-7-13(8-2-10)30-18(20,21)22/h1-8H,9H2,(H3,23,24,25,26,27)
InChIKeyVMCRIAPNTRDOOI-UHFFFAOYSA-N
XLogP3.59
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601687
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-bromo-5-methoxybenzoate
CID 27263229
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-methylcyclopropane-1-carboxylate
CID 47013914
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 27263523
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 27001960

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate (CID 27277785) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate is Nc1nc(COC(=O)c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate?
The InChIKey is VMCRIAPNTRDOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O3/c19-11-3-5-12(6-4-11)24-17-26-14(25-16(23)27-17)9-29-15(28)10-1-7-13(8-2-10)30-18(20,21)22/h1-8H,9H2,(H3,23,24,25,26,27).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate has a molecular weight of 423.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 27277785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).