4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

C18H10F6N2OS — CID 46033850

IUPAC4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESFc1cccc(CSc2nc(Oc3ccc(F)cc3F)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H10F6N2OS/c19-11-3-1-2-10(6-11)9-28-17-25-15(18(22,23)24)8-16(26-17)27-14-5-4-12(20)7-13(14)21/h1-8H,9H2
InChIKeyMYTJABOKTYNZRZ-UHFFFAOYSA-N
MW416.35 g/mol
LogP6.00
Rot. Bonds5

About 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 46033850) has the molecular formula C18H10F6N2OS and a molecular weight of 416.35 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
PubChem CID46033850
Molecular FormulaC18H10F6N2OS
Molecular Weight416.35 g/mol
Exact Mass416.04
IUPAC Name4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESFc1cccc(CSc2nc(Oc3ccc(F)cc3F)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C18H10F6N2OS/c19-11-3-1-2-10(6-11)9-28-17-25-15(18(22,23)24)8-16(26-17)27-14-5-4-12(20)7-13(14)21/h1-8H,9H2
InChIKeyMYTJABOKTYNZRZ-UHFFFAOYSA-N
XLogP6.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (CID 46033850) is 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is Fc1cccc(CSc2nc(Oc3ccc(F)cc3F)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is MYTJABOKTYNZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2OS/c19-11-3-1-2-10(6-11)9-28-17-25-15(18(22,23)24)8-16(26-17)27-14-5-4-12(20)7-13(14)21/h1-8H,9H2.
What are the key properties of 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 416.35 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).