4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine

C7H3F4N3O3 — CID 71339070

IUPAC4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine
SMILESO=C=Nc1nc(OC(F)F)cc(OC(F)F)n1
InChIInChI=1S/C7H3F4N3O3/c8-5(9)16-3-1-4(17-6(10)11)14-7(13-3)12-2-15/h1,5-6H
InChIKeyUHIFJOSHLIXHKC-UHFFFAOYSA-N
MW253.11 g/mol
LogP1.65
Rot. Bonds5

About 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine

4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine (PubChem CID 71339070) has the molecular formula C7H3F4N3O3 and a molecular weight of 253.11 g/mol. Its IUPAC name is 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine.

Molecular Properties

Compound Name4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine
PubChem CID71339070
Molecular FormulaC7H3F4N3O3
Molecular Weight253.11 g/mol
Exact Mass253.01
IUPAC Name4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine
SMILESO=C=Nc1nc(OC(F)F)cc(OC(F)F)n1
InChIInChI=1S/C7H3F4N3O3/c8-5(9)16-3-1-4(17-6(10)11)14-7(13-3)12-2-15/h1,5-6H
InChIKeyUHIFJOSHLIXHKC-UHFFFAOYSA-N
XLogP1.65
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine?
The IUPAC name of 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine (CID 71339070) is 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine.
What is the SMILES notation for 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine?
The canonical SMILES for 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine is O=C=Nc1nc(OC(F)F)cc(OC(F)F)n1.
What is the InChIKey of 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine?
The InChIKey is UHIFJOSHLIXHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4N3O3/c8-5(9)16-3-1-4(17-6(10)11)14-7(13-3)12-2-15/h1,5-6H.
What are the key properties of 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine?
4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine has a molecular weight of 253.11 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(difluoromethoxy)-2-isocyanatopyrimidine is sourced from PubChem (CID 71339070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).