5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine

C9H4F7N3O3 — CID 90123048

IUPAC5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine
SMILESO=C=Nc1nc(OC(F)C(F)F)c(F)c(OC(F)C(F)F)n1
InChIInChI=1S/C9H4F7N3O3/c10-2-7(21-5(15)3(11)12)18-9(17-1-20)19-8(2)22-6(16)4(13)14/h3-6H
InChIKeyIAPZUKXBYBAKLI-UHFFFAOYSA-N
MW335.14 g/mol
LogP2.46
Rot. Bonds7

About 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine

5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine (PubChem CID 90123048) 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(1,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine
PubChem CID90123048
Molecular FormulaC9H4F7N3O3
Molecular Weight335.14 g/mol
Exact Mass335.01
IUPAC Name5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine
SMILESO=C=Nc1nc(OC(F)C(F)F)c(F)c(OC(F)C(F)F)n1
InChIInChI=1S/C9H4F7N3O3/c10-2-7(21-5(15)3(11)12)18-9(17-1-20)19-8(2)22-6(16)4(13)14/h3-6H
InChIKeyIAPZUKXBYBAKLI-UHFFFAOYSA-N
XLogP2.46
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.46
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

2-Amino-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine
CID 4334263
2,4,6-Trimethoxy-5-(trifluoromethyl)pyrimidine
CID 102101568
4,6-Bis(difluoromethoxy)-2-isocyanatopyrimidine
CID 71339070
2,4-Diethoxy-5,6-difluoropyrimidine
CID 134912746
2-Ethoxy-4,6-bis(1-fluoroethoxy)pyrimidine
CID 19419820
2,5-Difluoro-4,6-bis(trifluoromethoxy)pyrimidine
CID 19743249
4-(2-Fluoroethoxy)-2,6-dimethoxypyrimidine
CID 45117367
2-Ethoxy-4,6-bis(2-fluoroethoxy)pyrimidine
CID 57041324
2-Isocyanato-4,6-bis(2,2,2-trifluoroethoxy)pyrimidine
CID 57651797
4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl isothiocyanate
CID 57651809
2-Chloro-5-fluoro-4,6-dimethoxypyrimidine
CID 58252374
2-Ethoxy-4,5-difluoro-6-methoxypyrimidine
CID 66959661

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine (CID 90123048) is 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine is O=C=Nc1nc(OC(F)C(F)F)c(F)c(OC(F)C(F)F)n1.
What is the InChIKey of 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is IAPZUKXBYBAKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7N3O3/c10-2-7(21-5(15)3(11)12)18-9(17-1-20)19-8(2)22-6(16)4(13)14/h3-6H.
What are the key properties of 5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine?
5-fluoro-2-isocyanato-4,6-bis(1,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 335.14 g/mol, XLogP of 2.46, 7 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(1,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 90123048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).