5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine

C9H4F7N3O3 — CID 90122926

IUPAC5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine
SMILESO=C=Nc1nc(OCC(F)(F)F)c(F)c(OCC(F)(F)F)n1
InChIInChI=1S/C9H4F7N3O3/c10-4-5(21-1-8(11,12)13)18-7(17-3-20)19-6(4)22-2-9(14,15)16/h1-2H2
InChIKeyRNCXGSIRNZVDEZ-UHFFFAOYSA-N
MW335.14 g/mol
LogP2.47
Rot. Bonds5

About 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine

5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 90122926) has the molecular formula C9H4F7N3O3 and a molecular weight of 335.14 g/mol. Its IUPAC name is 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID90122926
Molecular FormulaC9H4F7N3O3
Molecular Weight335.14 g/mol
Exact Mass335.01
IUPAC Name5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine
SMILESO=C=Nc1nc(OCC(F)(F)F)c(F)c(OCC(F)(F)F)n1
InChIInChI=1S/C9H4F7N3O3/c10-4-5(21-1-8(11,12)13)18-7(17-3-20)19-6(4)22-2-9(14,15)16/h1-2H2
InChIKeyRNCXGSIRNZVDEZ-UHFFFAOYSA-N
XLogP2.47
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 4334263
CID 4334263
CID 102101568
CID 102101568
CID 71339070
CID 71339070
CID 134912746
CID 134912746
CID 19419820
CID 19419820
CID 19743249
CID 19743249
CID 45117367
CID 45117367
CID 57041324
CID 57041324
CID 57651797
CID 57651797
CID 57651809
CID 57651809
CID 58252374
CID 58252374
CID 66959661
CID 66959661

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine (CID 90122926) is 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine is O=C=Nc1nc(OCC(F)(F)F)c(F)c(OCC(F)(F)F)n1.
What is the InChIKey of 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is RNCXGSIRNZVDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7N3O3/c10-4-5(21-1-8(11,12)13)18-7(17-3-20)19-6(4)22-2-9(14,15)16/h1-2H2.
What are the key properties of 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine?
5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 335.14 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 90122926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).