4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine

C12H6Cl3F3N2O2 — CID 1477713

IUPAC4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(Oc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C12H6Cl3F3N2O2/c1-21-10-4-9(12(16,17)18)19-11(20-10)22-8-3-6(14)5(13)2-7(8)15/h2-4H,1H3
InChIKeyXBJYCMSPFYBFBX-UHFFFAOYSA-N
MW373.55 g/mol
LogP5.26
Rot. Bonds3

About 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine

4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 1477713) has the molecular formula C12H6Cl3F3N2O2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID1477713
Molecular FormulaC12H6Cl3F3N2O2
Molecular Weight373.55 g/mol
Exact Mass371.94
IUPAC Name4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)nc(Oc2cc(Cl)c(Cl)cc2Cl)n1
InChIInChI=1S/C12H6Cl3F3N2O2/c1-21-10-4-9(12(16,17)18)19-11(20-10)22-8-3-6(14)5(13)2-7(8)15/h2-4H,1H3
InChIKeyXBJYCMSPFYBFBX-UHFFFAOYSA-N
XLogP5.26
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine (CID 1477713) is 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine is COc1cc(C(F)(F)F)nc(Oc2cc(Cl)c(Cl)cc2Cl)n1.
What is the InChIKey of 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is XBJYCMSPFYBFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3F3N2O2/c1-21-10-4-9(12(16,17)18)19-11(20-10)22-8-3-6(14)5(13)2-7(8)15/h2-4H,1H3.
What are the key properties of 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine?
4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 373.55 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2,4,5-trichlorophenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 1477713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).