4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one

C14H16F3N5O3 — CID 135609562

IUPAC4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one
SMILESCCOc1ccc(-c2nc(N(N)C(F)(F)F)nc(=O)[nH]2)cc1OCC
InChIInChI=1S/C14H16F3N5O3/c1-3-24-9-6-5-8(7-10(9)25-4-2)11-19-12(21-13(23)20-11)22(18)14(15,16)17/h5-7H,3-4,18H2,1-2H3,(H,19,20,21,23)
InChIKeyZNKZUYBGYCCAFX-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.83
Rot. Bonds6

About 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one

4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135609562) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one
PubChem CID135609562
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one
SMILESCCOc1ccc(-c2nc(N(N)C(F)(F)F)nc(=O)[nH]2)cc1OCC
InChIInChI=1S/C14H16F3N5O3/c1-3-24-9-6-5-8(7-10(9)25-4-2)11-19-12(21-13(23)20-11)22(18)14(15,16)17/h5-7H,3-4,18H2,1-2H3,(H,19,20,21,23)
InChIKeyZNKZUYBGYCCAFX-UHFFFAOYSA-N
XLogP1.83
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one (CID 135609562) is 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one is CCOc1ccc(-c2nc(N(N)C(F)(F)F)nc(=O)[nH]2)cc1OCC.
What is the InChIKey of 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is ZNKZUYBGYCCAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-3-24-9-6-5-8(7-10(9)25-4-2)11-19-12(21-13(23)20-11)22(18)14(15,16)17/h5-7H,3-4,18H2,1-2H3,(H,19,20,21,23).
What are the key properties of 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one?
4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 359.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(trifluoromethyl)amino]-6-(3,4-diethoxyphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135609562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).