ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate

C13H15F4NO2 — CID 106490303

IUPACethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate
SMILESCCOC(=O)C(CN)(CC(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C13H15F4NO2/c1-2-20-12(19)13(7-18,6-11(16)17)8-3-9(14)5-10(15)4-8/h3-5,11H,2,6-7,18H2,1H3
InChIKeyIMOHLSZJMGJXPJ-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.38
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate

ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate (PubChem CID 106490303) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate
PubChem CID106490303
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Nameethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate
SMILESCCOC(=O)C(CN)(CC(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C13H15F4NO2/c1-2-20-12(19)13(7-18,6-11(16)17)8-3-9(14)5-10(15)4-8/h3-5,11H,2,6-7,18H2,1H3
InChIKeyIMOHLSZJMGJXPJ-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate 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 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate
CID 106490314
ethyl 2-(aminomethyl)-3-cyclopropyl-2-(3,5-difluorophenyl)propanoate
CID 106490318
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate
CID 106490323
ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
CID 106486941
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
ethyl 2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 106490266
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 106509226
ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 62393594
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate (CID 106490303) is ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate is CCOC(=O)C(CN)(CC(F)F)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate?
The InChIKey is IMOHLSZJMGJXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-2-20-12(19)13(7-18,6-11(16)17)8-3-9(14)5-10(15)4-8/h3-5,11H,2,6-7,18H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate?
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate has a molecular weight of 293.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-4,4-difluorobutanoate is sourced from PubChem (CID 106490303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).