2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine

C23H22F3NO2S — CID 14538166

IUPAC2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(CSCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO2S/c1-2-28-19-13-11-17(12-14-19)21(23(24,25)26)16-30-15-18-7-6-10-22(27-18)29-20-8-4-3-5-9-20/h3-14,21H,2,15-16H2,1H3
InChIKeyMVUOLCVICOXNSW-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.85
Rot. Bonds9

About 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine

2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine (PubChem CID 14538166) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine
PubChem CID14538166
Molecular FormulaC23H22F3NO2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(CSCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO2S/c1-2-28-19-13-11-17(12-14-19)21(23(24,25)26)16-30-15-18-7-6-10-22(27-18)29-20-8-4-3-5-9-20/h3-14,21H,2,15-16H2,1H3
InChIKeyMVUOLCVICOXNSW-UHFFFAOYSA-N
XLogP6.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine (CID 14538166) is 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine is CCOc1ccc(C(CSCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine?
The InChIKey is MVUOLCVICOXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c1-2-28-19-13-11-17(12-14-19)21(23(24,25)26)16-30-15-18-7-6-10-22(27-18)29-20-8-4-3-5-9-20/h3-14,21H,2,15-16H2,1H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine?
2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine has a molecular weight of 433.50 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropyl]sulfanylmethyl]-6-phenoxypyridine is sourced from PubChem (CID 14538166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).