methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate

C13H17F2NO2 — CID 62615955

IUPACmethyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO2/c1-18-13(17)3-2-5-16-6-4-10-7-11(14)9-12(15)8-10/h7-9,16H,2-6H2,1H3
InChIKeyCXCUMEFCLPUCPG-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.05
Rot. Bonds7

About methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate

methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate (PubChem CID 62615955) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
PubChem CID62615955
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO2/c1-18-13(17)3-2-5-16-6-4-10-7-11(14)9-12(15)8-10/h7-9,16H,2-6H2,1H3
InChIKeyCXCUMEFCLPUCPG-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate 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

methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
methyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 61473778
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266
3-[2-(3,5-difluorophenyl)ethylamino]propanamide
CID 62605689
5-[2-(3,5-difluorophenyl)ethylamino]pentan-1-ol
CID 62603706
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
N-[2-(3,5-difluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 114525148
2-[2-(3,5-difluorophenyl)ethylamino]ethanol
CID 62603879
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153
methyl 3-[3-fluoro-5-(1-formyloxyethyl)phenyl]propanoate
CID 175573916
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate (CID 62615955) is methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate is COC(=O)CCCNCCc1cc(F)cc(F)c1.
What is the InChIKey of methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate?
The InChIKey is CXCUMEFCLPUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-18-13(17)3-2-5-16-6-4-10-7-11(14)9-12(15)8-10/h7-9,16H,2-6H2,1H3.
What are the key properties of methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate?
methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate has a molecular weight of 257.28 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate is sourced from PubChem (CID 62615955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).