ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate

C11H13F2NO2 — CID 23157355

IUPACethyl 3-(4-aminophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)Cc1ccc(N)cc1
InChIInChI=1S/C11H13F2NO2/c1-2-16-10(15)11(12,13)7-8-3-5-9(14)6-4-8/h3-6H,2,7,14H2,1H3
InChIKeyVQBIUJFMTIKIEM-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.01
Rot. Bonds4

About ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate

ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate (PubChem CID 23157355) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-aminophenyl)-2,2-difluoropropanoate
PubChem CID23157355
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Nameethyl 3-(4-aminophenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)Cc1ccc(N)cc1
InChIInChI=1S/C11H13F2NO2/c1-2-16-10(15)11(12,13)7-8-3-5-9(14)6-4-8/h3-6H,2,7,14H2,1H3
InChIKeyVQBIUJFMTIKIEM-UHFFFAOYSA-N
XLogP2.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate (CID 23157355) is ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)Cc1ccc(N)cc1.
What is the InChIKey of ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate?
The InChIKey is VQBIUJFMTIKIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-2-16-10(15)11(12,13)7-8-3-5-9(14)6-4-8/h3-6H,2,7,14H2,1H3.
What are the key properties of ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate?
ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate has a molecular weight of 229.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminophenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 23157355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).