2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine

C18H10F6N2OS — CID 46033875

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESFc1ccccc1Oc1cc(C(F)(F)F)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C18H10F6N2OS/c19-11-5-3-6-12(20)10(11)9-28-17-25-15(18(22,23)24)8-16(26-17)27-14-7-2-1-4-13(14)21/h1-8H,9H2
InChIKeyQCXCGWRWTSZQSL-UHFFFAOYSA-N
MW416.35 g/mol
LogP6.00
Rot. Bonds5

About 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine

2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 46033875) has the molecular formula C18H10F6N2OS and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID46033875
Molecular FormulaC18H10F6N2OS
Molecular Weight416.35 g/mol
Exact Mass416.04
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESFc1ccccc1Oc1cc(C(F)(F)F)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C18H10F6N2OS/c19-11-5-3-6-12(20)10(11)9-28-17-25-15(18(22,23)24)8-16(26-17)27-14-7-2-1-4-13(14)21/h1-8H,9H2
InChIKeyQCXCGWRWTSZQSL-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 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine (CID 46033875) is 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine is Fc1ccccc1Oc1cc(C(F)(F)F)nc(SCc2c(F)cccc2F)n1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is QCXCGWRWTSZQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2OS/c19-11-5-3-6-12(20)10(11)9-28-17-25-15(18(22,23)24)8-16(26-17)27-14-7-2-1-4-13(14)21/h1-8H,9H2.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine?
2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-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 2-[(2,6-difluorophenyl)methylsulfanyl]-4-(2-fluorophenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).