ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate

C12H15F2NO3 — CID 12981865

IUPACethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
SMILESCCOC(=O)C(F)(F)CNc1ccc(OC)cc1
InChIInChI=1S/C12H15F2NO3/c1-3-18-11(16)12(13,14)8-15-9-4-6-10(17-2)7-5-9/h4-7,15H,3,8H2,1-2H3
InChIKeyJVLPCBAHTKSWAG-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.31
Rot. Bonds6

About ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate

ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate (PubChem CID 12981865) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
PubChem CID12981865
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
SMILESCCOC(=O)C(F)(F)CNc1ccc(OC)cc1
InChIInChI=1S/C12H15F2NO3/c1-3-18-11(16)12(13,14)8-15-9-4-6-10(17-2)7-5-9/h4-7,15H,3,8H2,1-2H3
InChIKeyJVLPCBAHTKSWAG-UHFFFAOYSA-N
XLogP2.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.31
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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Related Compounds

2-fluoro-3-(4-methoxyanilino)-2-methylpropanoic acid
CID 105484472
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 28585897
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
CID 24867811
2-(4-methoxyanilino)-1,1-diphenylethanol
CID 101160453
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate (CID 12981865) is ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate is CCOC(=O)C(F)(F)CNc1ccc(OC)cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate?
The InChIKey is JVLPCBAHTKSWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-18-11(16)12(13,14)8-15-9-4-6-10(17-2)7-5-9/h4-7,15H,3,8H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate?
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate has a molecular weight of 259.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate is sourced from PubChem (CID 12981865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).