[2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate

C14H12F3N5O5 — CID 135609574

IUPAC[2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N(N)C(F)(F)F)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C14H12F3N5O5/c1-6(23)26-9-4-3-8(5-10(9)27-7(2)24)11-19-12(21-13(25)20-11)22(18)14(15,16)17/h3-5H,18H2,1-2H3,(H,19,20,21,25)
InChIKeyVLGOFJOJEHFNFO-UHFFFAOYSA-N
MW387.27 g/mol
LogP0.88
Rot. Bonds4

About [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate

[2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate (PubChem CID 135609574) has the molecular formula C14H12F3N5O5 and a molecular weight of 387.27 g/mol. Its IUPAC name is [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
PubChem CID135609574
Molecular FormulaC14H12F3N5O5
Molecular Weight387.27 g/mol
Exact Mass387.08
IUPAC Name[2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N(N)C(F)(F)F)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C14H12F3N5O5/c1-6(23)26-9-4-3-8(5-10(9)27-7(2)24)11-19-12(21-13(25)20-11)22(18)14(15,16)17/h3-5H,18H2,1-2H3,(H,19,20,21,25)
InChIKeyVLGOFJOJEHFNFO-UHFFFAOYSA-N
XLogP0.88
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate (CID 135609574) is [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc(N(N)C(F)(F)F)nc(=O)[nH]2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
The InChIKey is VLGOFJOJEHFNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O5/c1-6(23)26-9-4-3-8(5-10(9)27-7(2)24)11-19-12(21-13(25)20-11)22(18)14(15,16)17/h3-5H,18H2,1-2H3,(H,19,20,21,25).
What are the key properties of [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate?
[2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate has a molecular weight of 387.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[4-[amino(trifluoromethyl)amino]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl] acetate is sourced from PubChem (CID 135609574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).