ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate

C14H19ClFNO2 — CID 114857982

IUPACethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-5-6-12(15)8-13(11)16/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyKMDGWFHOJVGNOZ-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate

ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate (PubChem CID 114857982) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
PubChem CID114857982
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Nameethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-5-6-12(15)8-13(11)16/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyKMDGWFHOJVGNOZ-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate 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

Diethyl benzyliminodiacetate
CID 5235503
Benzyl(2-ethoxy-2-oxoethyl)dimethylazanium
CID 3616440
Tert-butyl 2-{[(4-chlorophenyl)methyl]amino}acetate
CID 60678321
Ethyl [(4-chlorobenzyl)amino](oxo)acetate
CID 244924
Ethyl 2-{[(4-fluorophenyl)methyl]amino}acetate hydrochloride
CID 24196032
Tert-butyl 2-[(4-chlorophenyl)methyl-(cyclopentylmethyl)amino]acetate
CID 70692729
N-((4-Chlorophenyl)methyl)glycine ethyl ester
CID 5212684
Ethyl 2-[benzyl(methyl)amino]acetate
CID 11031023
Ethyl 2-[benzyl(ethyl)amino]acetate
CID 28879176
Methyl [(2-chlorobenzyl)amino]acetate
CID 15280940
N-Benzyl-2-ethoxy-N,N-dimethyl-2-oxoethanaminium iodide
CID 18528761
Methyl 2-(((4-chlorophenyl)methyl)amino)-2-methylpropanoate
CID 43725880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate (CID 114857982) is ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
The InChIKey is KMDGWFHOJVGNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-5-6-12(15)8-13(11)16/h5-6,8H,3-4,7,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate?
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate has a molecular weight of 287.76 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate is sourced from PubChem (CID 114857982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).