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

C12H15F2NO2 — CID 60861652

IUPACethyl 4-amino-4-(2,4-difluorophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3
InChIKeyZRCLDNNNHCHQOM-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.31
Rot. Bonds5

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

ethyl 4-amino-4-(2,4-difluorophenyl)butanoate (PubChem CID 60861652) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is ethyl 4-amino-4-(2,4-difluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(2,4-difluorophenyl)butanoate
PubChem CID60861652
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Nameethyl 4-amino-4-(2,4-difluorophenyl)butanoate
SMILESCCOC(=O)CCC(N)c1ccc(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3
InChIKeyZRCLDNNNHCHQOM-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(2,4-difluorophenyl)butanoate?
The IUPAC name of ethyl 4-amino-4-(2,4-difluorophenyl)butanoate (CID 60861652) is ethyl 4-amino-4-(2,4-difluorophenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-4-(2,4-difluorophenyl)butanoate?
The canonical SMILES for ethyl 4-amino-4-(2,4-difluorophenyl)butanoate is CCOC(=O)CCC(N)c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-amino-4-(2,4-difluorophenyl)butanoate?
The InChIKey is ZRCLDNNNHCHQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-17-12(16)6-5-11(15)9-4-3-8(13)7-10(9)14/h3-4,7,11H,2,5-6,15H2,1H3.
What are the key properties of ethyl 4-amino-4-(2,4-difluorophenyl)butanoate?
ethyl 4-amino-4-(2,4-difluorophenyl)butanoate has a molecular weight of 243.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(2,4-difluorophenyl)butanoate is sourced from PubChem (CID 60861652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).