2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine

C23H22F3NO3 — CID 14425401

IUPAC2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(COCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO3/c1-2-29-19-13-11-17(12-14-19)21(23(24,25)26)16-28-15-18-7-6-10-22(27-18)30-20-8-4-3-5-9-20/h3-14,21H,2,15-16H2,1H3
InChIKeyFZBNWOQKVPUHQN-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.14
Rot. Bonds9

About 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine

2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine (PubChem CID 14425401) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine
PubChem CID14425401
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine
SMILESCCOc1ccc(C(COCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO3/c1-2-29-19-13-11-17(12-14-19)21(23(24,25)26)16-28-15-18-7-6-10-22(27-18)30-20-8-4-3-5-9-20/h3-14,21H,2,15-16H2,1H3
InChIKeyFZBNWOQKVPUHQN-UHFFFAOYSA-N
XLogP6.14
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.14
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-trifluoropropoxy]methyl]-6-phenoxypyridine?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine (CID 14425401) is 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine is CCOc1ccc(C(COCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine?
The InChIKey is FZBNWOQKVPUHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-2-29-19-13-11-17(12-14-19)21(23(24,25)26)16-28-15-18-7-6-10-22(27-18)30-20-8-4-3-5-9-20/h3-14,21H,2,15-16H2,1H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine?
2-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]-6-phenoxypyridine has a molecular weight of 417.43 g/mol, XLogP of 6.14, 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-trifluoropropoxy]methyl]-6-phenoxypyridine is sourced from PubChem (CID 14425401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).