ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate

C13H17F2NO2 — CID 117049865

IUPACethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCN)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-18-12(17)13(2,6-7-16)10-5-4-9(14)8-11(10)15/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyWXAQUGXORZSFEM-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.13
Rot. Bonds5

About ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate

ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate (PubChem CID 117049865) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
PubChem CID117049865
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCN)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-18-12(17)13(2,6-7-16)10-5-4-9(14)8-11(10)15/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyWXAQUGXORZSFEM-UHFFFAOYSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
CID 117049885
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 3-(2,4-difluorophenyl)-3-(ethylamino)butanoate
CID 65233544
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874
methyl 4-amino-3-(2,4-difluorophenyl)-3,4-dimethylpentanoate
CID 66097553
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate?
The IUPAC name of ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate (CID 117049865) is ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate is CCOC(=O)C(C)(CCN)c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate?
The InChIKey is WXAQUGXORZSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-18-12(17)13(2,6-7-16)10-5-4-9(14)8-11(10)15/h4-5,8H,3,6-7,16H2,1-2H3.
What are the key properties of ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate?
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate has a molecular weight of 257.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 117049865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).