6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C20H16F6N6O3 — CID 56656082

IUPAC6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F6N6O3/c1-2-33-18-30-16(28-13-5-9-15(10-6-13)35-20(24,25)26)29-17(31-18)32-27-11-12-3-7-14(8-4-12)34-19(21,22)23/h3-11H,2H2,1H3,(H2,28,29,30,31,32)/b27-11+
InChIKeyQREUCVPDFAKBQE-LUOAPIJWSA-N
MW502.38 g/mol
LogP5.26
Rot. Bonds9

About 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 56656082) has the molecular formula C20H16F6N6O3 and a molecular weight of 502.38 g/mol. Its IUPAC name is 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID56656082
Molecular FormulaC20H16F6N6O3
Molecular Weight502.38 g/mol
Exact Mass502.12
IUPAC Name6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F6N6O3/c1-2-33-18-30-16(28-13-5-9-15(10-6-13)35-20(24,25)26)29-17(31-18)32-27-11-12-3-7-14(8-4-12)34-19(21,22)23/h3-11H,2H2,1H3,(H2,28,29,30,31,32)/b27-11+
InChIKeyQREUCVPDFAKBQE-LUOAPIJWSA-N
XLogP5.26
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 56656082) is 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is CCOc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is QREUCVPDFAKBQE-LUOAPIJWSA-N. The full InChI is InChI=1S/C20H16F6N6O3/c1-2-33-18-30-16(28-13-5-9-15(10-6-13)35-20(24,25)26)29-17(31-18)32-27-11-12-3-7-14(8-4-12)34-19(21,22)23/h3-11H,2H2,1H3,(H2,28,29,30,31,32)/b27-11+.
What are the key properties of 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 502.38 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56656082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).