4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine

C14H11F4NO2S — CID 67981062

IUPAC4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine
SMILESCS(=O)c1cnccc1C(F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F4NO2S/c1-22(20)12-8-19-7-6-11(12)13(15)9-2-4-10(5-3-9)21-14(16,17)18/h2-8,13H,1H3
InChIKeyVLVWJJYPUXRDFV-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.78
Rot. Bonds4

About 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine

4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine (PubChem CID 67981062) has the molecular formula C14H11F4NO2S and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine.

Molecular Properties

Compound Name4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine
PubChem CID67981062
Molecular FormulaC14H11F4NO2S
Molecular Weight333.31 g/mol
Exact Mass333.04
IUPAC Name4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine
SMILESCS(=O)c1cnccc1C(F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F4NO2S/c1-22(20)12-8-19-7-6-11(12)13(15)9-2-4-10(5-3-9)21-14(16,17)18/h2-8,13H,1H3
InChIKeyVLVWJJYPUXRDFV-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine?
The IUPAC name of 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine (CID 67981062) is 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine.
What is the SMILES notation for 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine?
The canonical SMILES for 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine is CS(=O)c1cnccc1C(F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine?
The InChIKey is VLVWJJYPUXRDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO2S/c1-22(20)12-8-19-7-6-11(12)13(15)9-2-4-10(5-3-9)21-14(16,17)18/h2-8,13H,1H3.
What are the key properties of 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine?
4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine has a molecular weight of 333.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-3-methylsulfinylpyridine is sourced from PubChem (CID 67981062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).