4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine

C12H8F4N2OS — CID 67661500

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8F4N2OS/c1-20-11-17-5-4-10(18-11)19-7-2-3-9(13)8(6-7)12(14,15)16/h2-6H,1H3
InChIKeyHMCLIHYRTGZWPU-UHFFFAOYSA-N
MW304.27 g/mol
LogP4.15
Rot. Bonds3

About 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine

4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine (PubChem CID 67661500) has the molecular formula C12H8F4N2OS and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine
PubChem CID67661500
Molecular FormulaC12H8F4N2OS
Molecular Weight304.27 g/mol
Exact Mass304.03
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8F4N2OS/c1-20-11-17-5-4-10(18-11)19-7-2-3-9(13)8(6-7)12(14,15)16/h2-6H,1H3
InChIKeyHMCLIHYRTGZWPU-UHFFFAOYSA-N
XLogP4.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine (CID 67661500) is 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine is CSc1nccc(Oc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine?
The InChIKey is HMCLIHYRTGZWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2OS/c1-20-11-17-5-4-10(18-11)19-7-2-3-9(13)8(6-7)12(14,15)16/h2-6H,1H3.
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine?
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine has a molecular weight of 304.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 67661500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).