(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate

C12H10F3N5O2 — CID 9415138

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)7-3-1-6(2-4-7)9(21)22-5-8-18-10(16)20-11(17)19-8/h1-4H,5H2,(H4,16,17,18,19,20)
InChIKeyUESBBCWHSYOUBX-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.41
Rot. Bonds3

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate (PubChem CID 9415138) has the molecular formula C12H10F3N5O2 and a molecular weight of 313.24 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
PubChem CID9415138
Molecular FormulaC12H10F3N5O2
Molecular Weight313.24 g/mol
Exact Mass313.08
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)7-3-1-6(2-4-7)9(21)22-5-8-18-10(16)20-11(17)19-8/h1-4H,5H2,(H4,16,17,18,19,20)
InChIKeyUESBBCWHSYOUBX-UHFFFAOYSA-N
XLogP1.41
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
(4,6-diamino-1,3,5-triazin-2-yl)methyl 9H-fluorene-2-carboxylate
CID 167866816
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
amino 4-(trifluoromethyl)benzoate
CID 23201930
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(trifluoromethoxy)benzoate
CID 27277785
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838369
4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
CID 176908832
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 32644596
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(methoxymethyl)benzoate
CID 8923474

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate (CID 9415138) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate is Nc1nc(N)nc(COC(=O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate?
The InChIKey is UESBBCWHSYOUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2/c13-12(14,15)7-3-1-6(2-4-7)9(21)22-5-8-18-10(16)20-11(17)19-8/h1-4H,5H2,(H4,16,17,18,19,20).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate has a molecular weight of 313.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 9415138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).