2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine

C12H6Cl3F3N2O — CID 86663137

IUPAC2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine
SMILESFC(F)(F)COc1cnc(Cl)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl3F3N2O/c13-7-2-1-6(3-8(7)14)10-9(4-19-11(15)20-10)21-5-12(16,17)18/h1-4H,5H2
InChIKeyFXECSSCLNLXXRA-UHFFFAOYSA-N
MW357.55 g/mol
LogP5.04
Rot. Bonds3

About 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine

2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 86663137) has the molecular formula C12H6Cl3F3N2O and a molecular weight of 357.55 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID86663137
Molecular FormulaC12H6Cl3F3N2O
Molecular Weight357.55 g/mol
Exact Mass355.95
IUPAC Name2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine
SMILESFC(F)(F)COc1cnc(Cl)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl3F3N2O/c13-7-2-1-6(3-8(7)14)10-9(4-19-11(15)20-10)21-5-12(16,17)18/h1-4H,5H2
InChIKeyFXECSSCLNLXXRA-UHFFFAOYSA-N
XLogP5.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine (CID 86663137) is 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine is FC(F)(F)COc1cnc(Cl)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is FXECSSCLNLXXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3F3N2O/c13-7-2-1-6(3-8(7)14)10-9(4-19-11(15)20-10)21-5-12(16,17)18/h1-4H,5H2.
What are the key properties of 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine?
2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 357.55 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 86663137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).