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

C22H21F3NO2P — CID 169108609

IUPAC3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine
SMILESCCP(=O)(CC)c1ccc(-c2cccnc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3NO2P/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/h5-15H,3-4H2,1-2H3
InChIKeyPKMHWTMPVXUMTD-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.59
Rot. Bonds6

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

3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine (PubChem CID 169108609) has the molecular formula C22H21F3NO2P and a molecular weight of 419.38 g/mol. Its IUPAC name is 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Name3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine
PubChem CID169108609
Molecular FormulaC22H21F3NO2P
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine
SMILESCCP(=O)(CC)c1ccc(-c2cccnc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H21F3NO2P/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/h5-15H,3-4H2,1-2H3
InChIKeyPKMHWTMPVXUMTD-UHFFFAOYSA-N
XLogP6.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine (CID 169108609) is 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine is CCP(=O)(CC)c1ccc(-c2cccnc2Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is PKMHWTMPVXUMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3NO2P/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/h5-15H,3-4H2,1-2H3.
What are the key properties of 3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine?
3-(4-diethylphosphorylphenyl)-2-[4-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 419.38 g/mol, XLogP of 6.59, 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 is sourced from PubChem (CID 169108609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).