ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate

C13H13F3N2O2 — CID 134654912

IUPACethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)5-8-3-10(7-18)11(13(14,15)16)4-9(8)6-17/h3-4H,2,5,7,18H2,1H3
InChIKeyIADJZKKPDMSZHB-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.14
Rot. Bonds4

About ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate

ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate (PubChem CID 134654912) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
PubChem CID134654912
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nameethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)5-8-3-10(7-18)11(13(14,15)16)4-9(8)6-17/h3-4H,2,5,7,18H2,1H3
InChIKeyIADJZKKPDMSZHB-UHFFFAOYSA-N
XLogP2.14
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106239
ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134652890
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate (CID 134654912) is ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(CN)c(C(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is IADJZKKPDMSZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-20-12(19)5-8-3-10(7-18)11(13(14,15)16)4-9(8)6-17/h3-4H,2,5,7,18H2,1H3.
What are the key properties of ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 286.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134654912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).