ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate

C17H17F2NO3 — CID 102078704

IUPACethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2NO3/c1-3-23-17(21)16(11-8-12(18)10-13(19)9-11)20-14-4-6-15(22-2)7-5-14/h4-10,16,20H,3H2,1-2H3
InChIKeyCAQVTHSUBXUHAM-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.69
Rot. Bonds6

About ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate

ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate (PubChem CID 102078704) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate
PubChem CID102078704
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Nameethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2NO3/c1-3-23-17(21)16(11-8-12(18)10-13(19)9-11)20-14-4-6-15(22-2)7-5-14/h4-10,16,20H,3H2,1-2H3
InChIKeyCAQVTHSUBXUHAM-UHFFFAOYSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate?
The IUPAC name of ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate (CID 102078704) is ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate.
What is the SMILES notation for ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate?
The canonical SMILES for ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate is CCOC(=O)C(Nc1ccc(OC)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate?
The InChIKey is CAQVTHSUBXUHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-3-23-17(21)16(11-8-12(18)10-13(19)9-11)20-14-4-6-15(22-2)7-5-14/h4-10,16,20H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate?
ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate has a molecular weight of 321.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-difluorophenyl)-2-(4-methoxyanilino)acetate is sourced from PubChem (CID 102078704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).