2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate

C15H13F2NO3 — CID 84816964

IUPAC2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate
SMILESNc1ccc(OCCOC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C15H13F2NO3/c16-10-1-6-14(17)13(9-10)15(19)21-8-7-20-12-4-2-11(18)3-5-12/h1-6,9H,7-8,18H2
InChIKeyWGKSMRCZLVAYSO-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.78
Rot. Bonds5

About 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate

2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate (PubChem CID 84816964) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate.

Molecular Properties

Compound Name2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate
PubChem CID84816964
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate
SMILESNc1ccc(OCCOC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C15H13F2NO3/c16-10-1-6-14(17)13(9-10)15(19)21-8-7-20-12-4-2-11(18)3-5-12/h1-6,9H,7-8,18H2
InChIKeyWGKSMRCZLVAYSO-UHFFFAOYSA-N
XLogP2.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(4-fluorophenoxy)ethyl 2-amino-4-fluorobenzoate
CID 30764854
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
propyl 2,5-difluorobenzoate
CID 43416946
2-fluoroethyl 5-amino-2-fluorobenzoate
CID 80694649
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-amino-4-fluorobenzoate
CID 25486421
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
heptadecyl 2,5-difluorobenzoate
CID 91723296
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluorobenzoate
CID 105374630
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate?
The IUPAC name of 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate (CID 84816964) is 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate.
What is the SMILES notation for 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate?
The canonical SMILES for 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate is Nc1ccc(OCCOC(=O)c2cc(F)ccc2F)cc1.
What is the InChIKey of 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate?
The InChIKey is WGKSMRCZLVAYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c16-10-1-6-14(17)13(9-10)15(19)21-8-7-20-12-4-2-11(18)3-5-12/h1-6,9H,7-8,18H2.
What are the key properties of 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate?
2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate has a molecular weight of 293.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)ethyl 2,5-difluorobenzoate is sourced from PubChem (CID 84816964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).