2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate

C11H12F3NO4 — CID 106705737

IUPAC2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate
SMILESNc1ccc(OCC(=O)OCOCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)6-17-7-19-10(16)5-18-9-3-1-8(15)2-4-9/h1-4H,5-7,15H2
InChIKeyQLYHQAUUJPCVOW-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.73
Rot. Bonds6

About 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate

2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate (PubChem CID 106705737) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate
PubChem CID106705737
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate
SMILESNc1ccc(OCC(=O)OCOCC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)6-17-7-19-10(16)5-18-9-3-1-8(15)2-4-9/h1-4H,5-7,15H2
InChIKeyQLYHQAUUJPCVOW-UHFFFAOYSA-N
XLogP1.73
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate?
The IUPAC name of 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate (CID 106705737) is 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate?
The canonical SMILES for 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate is Nc1ccc(OCC(=O)OCOCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate?
The InChIKey is QLYHQAUUJPCVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c12-11(13,14)6-17-7-19-10(16)5-18-9-3-1-8(15)2-4-9/h1-4H,5-7,15H2.
What are the key properties of 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate?
2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate has a molecular weight of 279.21 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate is sourced from PubChem (CID 106705737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).