2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide

C20H22ClF3NO6P — CID 14501159

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide
SMILESCCOP(=O)(NC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C20H22ClF3NO6P/c1-4-28-32(27,29-5-2)25-19(26)13(3)30-15-7-9-16(10-8-15)31-18-11-6-14(12-17(18)21)20(22,23)24/h6-13H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyNQIXOYAHWRRGMP-UHFFFAOYSA-N
MW495.82 g/mol
LogP6.22
Rot. Bonds10

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

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide (PubChem CID 14501159) 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-diethoxyphosphorylpropanamide.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide
PubChem CID14501159
Molecular FormulaC20H22ClF3NO6P
Molecular Weight495.82 g/mol
Exact Mass495.08
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide
SMILESCCOP(=O)(NC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C20H22ClF3NO6P/c1-4-28-32(27,29-5-2)25-19(26)13(3)30-15-7-9-16(10-8-15)31-18-11-6-14(12-17(18)21)20(22,23)24/h6-13H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyNQIXOYAHWRRGMP-UHFFFAOYSA-N
XLogP6.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 56.22
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 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide (CID 14501159) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide is CCOP(=O)(NC(=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-diethoxyphosphorylpropanamide?
The InChIKey is NQIXOYAHWRRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3NO6P/c1-4-28-32(27,29-5-2)25-19(26)13(3)30-15-7-9-16(10-8-15)31-18-11-6-14(12-17(18)21)20(22,23)24/h6-13H,4-5H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N-diethoxyphosphorylpropanamide has a molecular weight of 495.82 g/mol, XLogP of 6.22, 10 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-diethoxyphosphorylpropanamide is sourced from PubChem (CID 14501159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).