ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate

C13H17F2NO2 — CID 113328882

IUPACethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(CN)Cc1cccc(C(F)F)c1
InChIInChI=1S/C13H17F2NO2/c1-2-18-13(17)11(8-16)7-9-4-3-5-10(6-9)12(14)15/h3-6,11-12H,2,7-8,16H2,1H3
InChIKeyXCXDCZRWISOUKK-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate

ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate (PubChem CID 113328882) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate
PubChem CID113328882
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(CN)Cc1cccc(C(F)F)c1
InChIInChI=1S/C13H17F2NO2/c1-2-18-13(17)11(8-16)7-9-4-3-5-10(6-9)12(14)15/h3-6,11-12H,2,7-8,16H2,1H3
InChIKeyXCXDCZRWISOUKK-UHFFFAOYSA-N
XLogP2.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate 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

2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]-N-ethylpropanamide
CID 113328883
2-(aminomethyl)-N-cyclopropyl-3-[3-(difluoromethyl)phenyl]propanamide
CID 113328886
ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
CID 43148359
1-[3-(difluoromethyl)phenyl]propan-2-ol
CID 117280458
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-(aminomethyl)-3-(3-ethoxyphenyl)propanoate
CID 60872757
ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
CID 113328818
ethyl 2-(aminomethyl)-3-(2-methylquinolin-6-yl)propanoate
CID 105379036
2-(aminomethyl)-3-(3-methylphenyl)propanamide
CID 43148279
2-(aminomethyl)-3-(3-hydroxyphenyl)-N-propylpropanamide
CID 62081872
2-(aminomethyl)-N-ethyl-3-(3-fluorophenyl)propanamide
CID 62095432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate (CID 113328882) is ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate is CCOC(=O)C(CN)Cc1cccc(C(F)F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate?
The InChIKey is XCXDCZRWISOUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-18-13(17)11(8-16)7-9-4-3-5-10(6-9)12(14)15/h3-6,11-12H,2,7-8,16H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate?
ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate has a molecular weight of 257.28 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate is sourced from PubChem (CID 113328882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).