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

C20H17F6N7O2 — CID 25260697

IUPAC6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H17F6N7O2/c1-2-27-16-30-17(29-13-5-9-15(10-6-13)35-20(24,25)26)32-18(31-16)33-28-11-12-3-7-14(8-4-12)34-19(21,22)23/h3-11H,2H2,1H3,(H3,27,29,30,31,32,33)/b28-11+
InChIKeyYTSRQGOYBQIAQP-IPBVOBEMSA-N
MW501.39 g/mol
LogP5.29
Rot. Bonds9

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

6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 25260697) has the molecular formula C20H17F6N7O2 and a molecular weight of 501.39 g/mol. Its IUPAC name is 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID25260697
Molecular FormulaC20H17F6N7O2
Molecular Weight501.39 g/mol
Exact Mass501.13
IUPAC Name6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H17F6N7O2/c1-2-27-16-30-17(29-13-5-9-15(10-6-13)35-20(24,25)26)32-18(31-16)33-28-11-12-3-7-14(8-4-12)34-19(21,22)23/h3-11H,2H2,1H3,(H3,27,29,30,31,32,33)/b28-11+
InChIKeyYTSRQGOYBQIAQP-IPBVOBEMSA-N
XLogP5.29
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.29
H-Bond Donors ≤ 53
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-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 25260697) is 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine is CCNc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is YTSRQGOYBQIAQP-IPBVOBEMSA-N. The full InChI is InChI=1S/C20H17F6N7O2/c1-2-27-16-30-17(29-13-5-9-15(10-6-13)35-20(24,25)26)32-18(31-16)33-28-11-12-3-7-14(8-4-12)34-19(21,22)23/h3-11H,2H2,1H3,(H3,27,29,30,31,32,33)/b28-11+.
What are the key properties of 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?
6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 501.39 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 25260697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).