3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane

C24H27F3NO2P — CID 169108765

IUPAC3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane
SMILESCC.CCP(=O)(CC)c1ccc(-c2cccnc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3NO2P.C2H6/c1-3-29(27,4-2)19-13-7-16(8-14-19)20-6-5-15-26-21(20)28-18-11-9-17(10-12-18)22(23,24)25;1-2/h5-15H,3-4H2,1-2H3;1-2H3
InChIKeyPWGXXJKHXSBVSZ-UHFFFAOYSA-N
MW449.45 g/mol
LogP7.61
Rot. Bonds6

About 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane

3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane (PubChem CID 169108765) has the molecular formula C24H27F3NO2P and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane.

Molecular Properties

Compound Name3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane
PubChem CID169108765
Molecular FormulaC24H27F3NO2P
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Name3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane
SMILESCC.CCP(=O)(CC)c1ccc(-c2cccnc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3NO2P.C2H6/c1-3-29(27,4-2)19-13-7-16(8-14-19)20-6-5-15-26-21(20)28-18-11-9-17(10-12-18)22(23,24)25;1-2/h5-15H,3-4H2,1-2H3;1-2H3
InChIKeyPWGXXJKHXSBVSZ-UHFFFAOYSA-N
XLogP7.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Bisacodyl
CID 2391
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
Bisphosphonate, 35
CID 25023887
4-(4-Butoxy-phenyl)-pyridine
CID 11322127
2-(4-Butoxyphenyl)pyridine
CID 11322128
3-(4-Methoxybenzylidene)anabaseine
CID 11601561
3-(4-Butoxy-phenyl)-pyridine
CID 11817019
3-(Piperidin-4-yl)-2-(2-(trifluoromethyl)phenoxy)pyridine
CID 44133672
2-(2-Fluoro-4-methylphenoxy)-3-(piperidin-4-yl)pyridine
CID 44133863
3-(4-Acetoxybenzylidene)anabaseine
CID 46702533
4-[5-(Trifluoromethyl)pyrid-2-yloxy]thiobenzamide
CID 2777785
3-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973810

Frequently Asked Questions

What is the IUPAC name of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane?
The IUPAC name of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane (CID 169108765) is 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane.
What is the SMILES notation for 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane?
The canonical SMILES for 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane is CC.CCP(=O)(CC)c1ccc(-c2cccnc2Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane?
The InChIKey is PWGXXJKHXSBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3NO2P.C2H6/c1-3-29(27,4-2)19-13-7-16(8-14-19)20-6-5-15-26-21(20)28-18-11-9-17(10-12-18)22(23,24)25;1-2/h5-15H,3-4H2,1-2H3;1-2H3.
What are the key properties of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane?
3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane has a molecular weight of 449.45 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine;ethane is sourced from PubChem (CID 169108765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).