2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine

C13H8F6N2OS — CID 1475000

IUPAC2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCSc1nc(Oc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H8F6N2OS/c1-23-11-20-9(13(17,18)19)6-10(21-11)22-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChIKeyDHBQHCDOZUWPSZ-UHFFFAOYSA-N
MW354.28 g/mol
LogP5.03
Rot. Bonds3

About 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine

2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 1475000) has the molecular formula C13H8F6N2OS and a molecular weight of 354.28 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID1475000
Molecular FormulaC13H8F6N2OS
Molecular Weight354.28 g/mol
Exact Mass354.03
IUPAC Name2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCSc1nc(Oc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H8F6N2OS/c1-23-11-20-9(13(17,18)19)6-10(21-11)22-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChIKeyDHBQHCDOZUWPSZ-UHFFFAOYSA-N
XLogP5.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.28
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 1475000) is 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine is CSc1nc(Oc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is DHBQHCDOZUWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2OS/c1-23-11-20-9(13(17,18)19)6-10(21-11)22-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3.
What are the key properties of 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 354.28 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 1475000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).