ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate

C13H13F3N2O2S — CID 134652074

IUPACethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(SC(F)(F)F)c1CN
InChIInChI=1S/C13H13F3N2O2S/c1-2-20-11(19)5-8-3-4-9(6-17)12(10(8)7-18)21-13(14,15)16/h3-4H,2,5,7,18H2,1H3
InChIKeyIOAFARFITNSSSB-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134652074) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134652074
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Nameethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#N)c(SC(F)(F)F)c1CN
InChIInChI=1S/C13H13F3N2O2S/c1-2-20-11(19)5-8-3-4-9(6-17)12(10(8)7-18)21-13(14,15)16/h3-4H,2,5,7,18H2,1H3
InChIKeyIOAFARFITNSSSB-UHFFFAOYSA-N
XLogP2.73
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653902
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134644104
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate (CID 134652074) is ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(C#N)c(SC(F)(F)F)c1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is IOAFARFITNSSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-2-20-11(19)5-8-3-4-9(6-17)12(10(8)7-18)21-13(14,15)16/h3-4H,2,5,7,18H2,1H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 318.32 g/mol, XLogP of 2.73, 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)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134652074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).