2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine

C8H4F6N4O3 — CID 87382266

IUPAC2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine
SMILESO=C=Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChIInChI=1S/C8H4F6N4O3/c9-7(10,11)1-20-5-16-4(15-3-19)17-6(18-5)21-2-8(12,13)14/h1-2H2
InChIKeyLBPKRPSJKBHQKB-UHFFFAOYSA-N
MW318.13 g/mol
LogP1.72
Rot. Bonds5

About 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine

2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine (PubChem CID 87382266) has the molecular formula C8H4F6N4O3 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine
PubChem CID87382266
Molecular FormulaC8H4F6N4O3
Molecular Weight318.13 g/mol
Exact Mass318.02
IUPAC Name2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine
SMILESO=C=Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChIInChI=1S/C8H4F6N4O3/c9-7(10,11)1-20-5-16-4(15-3-19)17-6(18-5)21-2-8(12,13)14/h1-2H2
InChIKeyLBPKRPSJKBHQKB-UHFFFAOYSA-N
XLogP1.72
TPSA86.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine?
The IUPAC name of 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine (CID 87382266) is 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine.
What is the SMILES notation for 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine?
The canonical SMILES for 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine is O=C=Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1.
What is the InChIKey of 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine?
The InChIKey is LBPKRPSJKBHQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6N4O3/c9-7(10,11)1-20-5-16-4(15-3-19)17-6(18-5)21-2-8(12,13)14/h1-2H2.
What are the key properties of 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine?
2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine has a molecular weight of 318.13 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine is sourced from PubChem (CID 87382266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).