2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine

C23H21F4NO3S — CID 14538352

IUPAC2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(F)(CS(=O)Cc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F4NO3S/c1-2-30-19-13-11-17(12-14-19)22(24,23(25,26)27)16-32(29)15-18-7-6-10-21(28-18)31-20-8-4-3-5-9-20/h3-14H,2,15-16H2,1H3
InChIKeyRIONTMQOHARPNK-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.95
Rot. Bonds9

About 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine

2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine (PubChem CID 14538352) has the molecular formula C23H21F4NO3S and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine
PubChem CID14538352
Molecular FormulaC23H21F4NO3S
Molecular Weight467.48 g/mol
Exact Mass467.12
IUPAC Name2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(F)(CS(=O)Cc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F4NO3S/c1-2-30-19-13-11-17(12-14-19)22(24,23(25,26)27)16-32(29)15-18-7-6-10-21(28-18)31-20-8-4-3-5-9-20/h3-14H,2,15-16H2,1H3
InChIKeyRIONTMQOHARPNK-UHFFFAOYSA-N
XLogP5.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.95
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)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine (CID 14538352) is 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine is CCOc1ccc(C(F)(CS(=O)Cc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine?
The InChIKey is RIONTMQOHARPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3S/c1-2-30-19-13-11-17(12-14-19)22(24,23(25,26)27)16-32(29)15-18-7-6-10-21(28-18)31-20-8-4-3-5-9-20/h3-14H,2,15-16H2,1H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine?
2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine has a molecular weight of 467.48 g/mol, XLogP of 5.95, 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)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine is sourced from PubChem (CID 14538352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).