ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate

C13H13F3N2O3 — CID 134652353

IUPACethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ccc(C#N)c1CN
InChIInChI=1S/C13H13F3N2O3/c1-2-20-12(19)5-9-10(7-18)8(6-17)3-4-11(9)21-13(14,15)16/h3-4H,2,5,7,18H2,1H3
InChIKeyONPFPOGJNVUHKM-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate

ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate (PubChem CID 134652353) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
PubChem CID134652353
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nameethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(OC(F)(F)F)ccc(C#N)c1CN
InChIInChI=1S/C13H13F3N2O3/c1-2-20-12(19)5-9-10(7-18)8(6-17)3-4-11(9)21-13(14,15)16/h3-4H,2,5,7,18H2,1H3
InChIKeyONPFPOGJNVUHKM-UHFFFAOYSA-N
XLogP2.02
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]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

ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117
ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652064
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate (CID 134652353) is ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(OC(F)(F)F)ccc(C#N)c1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
The InChIKey is ONPFPOGJNVUHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-20-12(19)5-9-10(7-18)8(6-17)3-4-11(9)21-13(14,15)16/h3-4H,2,5,7,18H2,1H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate has a molecular weight of 302.25 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134652353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).