ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate

C12H13FN2O2 — CID 54921154

IUPACethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2O2/c1-2-17-12(16)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3
InChIKeyXMBUBEXQSZKFPM-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.35
Rot. Bonds5

About ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate

ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate (PubChem CID 54921154) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate
PubChem CID54921154
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2O2/c1-2-17-12(16)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3
InChIKeyXMBUBEXQSZKFPM-UHFFFAOYSA-N
XLogP1.35
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate (CID 54921154) is ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate is CCOC(=O)CNCc1ccc(C#N)cc1F.
What is the InChIKey of ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate?
The InChIKey is XMBUBEXQSZKFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-2-17-12(16)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate?
ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate has a molecular weight of 236.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyano-2-fluorophenyl)methylamino]acetate is sourced from PubChem (CID 54921154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).