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

C21H24ClF3NO6P — CID 14030468

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
SMILESCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C21H24ClF3NO6P/c1-4-29-33(28,30-5-2)13-26-20(27)14(3)31-16-7-9-17(10-8-16)32-19-11-6-15(12-18(19)22)21(23,24)25/h6-12,14H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyJIGMUSHRZMPWDW-UHFFFAOYSA-N
MW509.85 g/mol
LogP6.26
Rot. Bonds11

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

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide (PubChem CID 14030468) has the molecular formula C21H24ClF3NO6P and a molecular weight of 509.85 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
PubChem CID14030468
Molecular FormulaC21H24ClF3NO6P
Molecular Weight509.85 g/mol
Exact Mass509.10
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
SMILESCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C21H24ClF3NO6P/c1-4-29-33(28,30-5-2)13-26-20(27)14(3)31-16-7-9-17(10-8-16)32-19-11-6-15(12-18(19)22)21(23,24)25/h6-12,14H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyJIGMUSHRZMPWDW-UHFFFAOYSA-N
XLogP6.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.85
LogP ≤ 56.26
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

2-(2-chlorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide
CID 57328669
2-(2-chloro-4-fluorophenoxy)-N-[dibutoxyphosphoryl(phenyl)methyl]acetamide
CID 57328745
2-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12797888
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide
CID 13094100
N-[(+/-)-2-[4-(2-chloro-4-trifluoromethylphenoxy)phenoxy]propionyl]isoxazolidine
CID 13279435
2-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(5-methyl-1,2-oxazolidin-2-yl)propan-1-one
CID 13279439
2-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one
CID 13279440
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)acetamide
CID 14030467
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide (CID 14030468) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide is CCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
The InChIKey is JIGMUSHRZMPWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3NO6P/c1-4-29-33(28,30-5-2)13-26-20(27)14(3)31-16-7-9-17(10-8-16)32-19-11-6-15(12-18(19)22)21(23,24)25/h6-12,14H,4-5,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide has a molecular weight of 509.85 g/mol, XLogP of 6.26, 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)propanamide is sourced from PubChem (CID 14030468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).