4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

C12H7F5N2OS — CID 1474998

IUPAC4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Oc2ccc(F)cc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C12H7F5N2OS/c1-21-11-18-9(12(15,16)17)5-10(19-11)20-8-3-2-6(13)4-7(8)14/h2-5H,1H3
InChIKeyGCWXXPBVQLDBBO-UHFFFAOYSA-N
MW322.26 g/mol
LogP4.29
Rot. Bonds3

About 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (PubChem CID 1474998) has the molecular formula C12H7F5N2OS and a molecular weight of 322.26 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
PubChem CID1474998
Molecular FormulaC12H7F5N2OS
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(Oc2ccc(F)cc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C12H7F5N2OS/c1-21-11-18-9(12(15,16)17)5-10(19-11)20-8-3-2-6(13)4-7(8)14/h2-5H,1H3
InChIKeyGCWXXPBVQLDBBO-UHFFFAOYSA-N
XLogP4.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 54.29
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-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (CID 1474998) is 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is CSc1nc(Oc2ccc(F)cc2F)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is GCWXXPBVQLDBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2OS/c1-21-11-18-9(12(15,16)17)5-10(19-11)20-8-3-2-6(13)4-7(8)14/h2-5H,1H3.
What are the key properties of 4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
4-(2,4-difluorophenoxy)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 322.26 g/mol, XLogP of 4.29, 3 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-methylsulfanyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 1474998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).