ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate

C17H23F2NO3 — CID 19986498

IUPACethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)N(CC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO3/c1-3-20(12-13-9-10-14(18)11-15(13)19)16(21)7-5-6-8-17(22)23-4-2/h9-11H,3-8,12H2,1-2H3
InChIKeyZRPDRUCRKOWZOX-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.44
Rot. Bonds9

About ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate

ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate (PubChem CID 19986498) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate
PubChem CID19986498
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nameethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)N(CC)Cc1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO3/c1-3-20(12-13-9-10-14(18)11-15(13)19)16(21)7-5-6-8-17(22)23-4-2/h9-11H,3-8,12H2,1-2H3
InChIKeyZRPDRUCRKOWZOX-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate 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 N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)
CID 19986497
ethyl 7-[ethyl-(4-fluorobenzoyl)amino]heptanoate
CID 163254624
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
5-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylhexanamide
CID 82850013
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
CID 91734726
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
CID 63380921
5-[(2,4-difluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 54874892
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate?
The IUPAC name of ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate (CID 19986498) is ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate is CCOC(=O)CCCCC(=O)N(CC)Cc1ccc(F)cc1F.
What is the InChIKey of ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate?
The InChIKey is ZRPDRUCRKOWZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-3-20(12-13-9-10-14(18)11-15(13)19)16(21)7-5-6-8-17(22)23-4-2/h9-11H,3-8,12H2,1-2H3.
What are the key properties of ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate?
ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate has a molecular weight of 327.37 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate is sourced from PubChem (CID 19986498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).