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

C20H22ClF3NO6P — CID 14030467

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide
SMILESCCOP(=O)(CNC(=O)COc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C20H22ClF3NO6P/c1-3-29-32(27,30-4-2)13-25-19(26)12-28-15-6-8-16(9-7-15)31-18-10-5-14(11-17(18)21)20(22,23)24/h5-11H,3-4,12-13H2,1-2H3,(H,25,26)
InChIKeyDHWKVYIBGDIFTB-UHFFFAOYSA-N
MW495.82 g/mol
LogP5.87
Rot. Bonds11

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

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide (PubChem CID 14030467) has the molecular formula C20H22ClF3NO6P and a molecular weight of 495.82 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide
PubChem CID14030467
Molecular FormulaC20H22ClF3NO6P
Molecular Weight495.82 g/mol
Exact Mass495.08
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide
SMILESCCOP(=O)(CNC(=O)COc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C20H22ClF3NO6P/c1-3-29-32(27,30-4-2)13-25-19(26)12-28-15-6-8-16(9-7-15)31-18-10-5-14(11-17(18)21)20(22,23)24/h5-11H,3-4,12-13H2,1-2H3,(H,25,26)
InChIKeyDHWKVYIBGDIFTB-UHFFFAOYSA-N
XLogP5.87
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10150728, Example I-005
CID 122497926
2-(2-chlorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide
CID 57328669
2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide
CID 57328745
2-(2-chlorophenoxy)-N-[dibutoxyphosphoryl-(4-methoxyphenyl)methyl]acetamide
CID 57328811
2-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12797888
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide
CID 13094100
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
CID 14030468
N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]acetamide
CID 14030470
N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 14030471
N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 14030472
[2-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]methylphosphonic acid
CID 14030473
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide
CID 14501159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide (CID 14030467) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide is CCOP(=O)(CNC(=O)COc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide?
The InChIKey is DHWKVYIBGDIFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3NO6P/c1-3-29-32(27,30-4-2)13-25-19(26)12-28-15-6-8-16(9-7-15)31-18-10-5-14(11-17(18)21)20(22,23)24/h5-11H,3-4,12-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide has a molecular weight of 495.82 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide is sourced from PubChem (CID 14030467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).