N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide

C20H23F3NO6P — CID 14030470

IUPACN-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide
SMILESCCOP(=O)(CNC(=O)COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C20H23F3NO6P/c1-3-28-31(26,29-4-2)14-24-19(25)13-27-16-9-11-18(12-10-16)30-17-7-5-15(6-8-17)20(21,22)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyLSXHVSOJMPOKQM-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.22
Rot. Bonds11

About N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide

N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide (PubChem CID 14030470) has the molecular formula C20H23F3NO6P and a molecular weight of 461.37 g/mol. Its IUPAC name is N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide.

Molecular Properties

Compound NameN-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide
PubChem CID14030470
Molecular FormulaC20H23F3NO6P
Molecular Weight461.37 g/mol
Exact Mass461.12
IUPAC NameN-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide
SMILESCCOP(=O)(CNC(=O)COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C20H23F3NO6P/c1-3-28-31(26,29-4-2)14-24-19(25)13-27-16-9-11-18(12-10-16)30-17-7-5-15(6-8-17)20(21,22)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,25)
InChIKeyLSXHVSOJMPOKQM-UHFFFAOYSA-N
XLogP5.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide?
The IUPAC name of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide (CID 14030470) is N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide.
What is the SMILES notation for N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide?
The canonical SMILES for N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide is CCOP(=O)(CNC(=O)COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCC.
What is the InChIKey of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide?
The InChIKey is LSXHVSOJMPOKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3NO6P/c1-3-28-31(26,29-4-2)14-24-19(25)13-27-16-9-11-18(12-10-16)30-17-7-5-15(6-8-17)20(21,22)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,25).
What are the key properties of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide?
N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide has a molecular weight of 461.37 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide is sourced from PubChem (CID 14030470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).