ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate

C15H13F2NO3 — CID 115935561

IUPACethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
SMILESCCOC(=O)c1cccc(N)c1Oc1ccc(F)cc1F
InChIInChI=1S/C15H13F2NO3/c1-2-20-15(19)10-4-3-5-12(18)14(10)21-13-7-6-9(16)8-11(13)17/h3-8H,2,18H2,1H3
InChIKeyRAGBISZCVLMVMG-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.52
Rot. Bonds4

About ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate

ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate (PubChem CID 115935561) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
PubChem CID115935561
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Nameethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
SMILESCCOC(=O)c1cccc(N)c1Oc1ccc(F)cc1F
InChIInChI=1S/C15H13F2NO3/c1-2-20-15(19)10-4-3-5-12(18)14(10)21-13-7-6-9(16)8-11(13)17/h3-8H,2,18H2,1H3
InChIKeyRAGBISZCVLMVMG-UHFFFAOYSA-N
XLogP3.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
ethyl 3-amino-2-(2-ethylphenoxy)benzoate
CID 115935732
ethyl 3-amino-2-(2-bromophenoxy)benzoate
CID 115935679
ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate
CID 102982941
ethyl 3-amino-2-(3-methylphenoxy)benzoate
CID 115935608
3-amino-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102982925
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
CID 114348602
ethyl 2-amino-5-(2,5-difluorophenoxy)benzoate
CID 63269663
3-amino-2-(2-bromo-5-fluorophenoxy)benzamide
CID 112579924
ethyl 2,3-difluorobenzoate
CID 2761174

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate?
The IUPAC name of ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate (CID 115935561) is ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate?
The canonical SMILES for ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate is CCOC(=O)c1cccc(N)c1Oc1ccc(F)cc1F.
What is the InChIKey of ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate?
The InChIKey is RAGBISZCVLMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-2-20-15(19)10-4-3-5-12(18)14(10)21-13-7-6-9(16)8-11(13)17/h3-8H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate?
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate has a molecular weight of 293.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate is sourced from PubChem (CID 115935561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).