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

C12H11F3N2O2S — CID 134635169

IUPACmethyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN)c(SC(F)(F)F)c1C#N
InChIInChI=1S/C12H11F3N2O2S/c1-19-10(18)4-7-2-3-8(5-16)11(9(7)6-17)20-12(13,14)15/h2-3H,4-5,16H2,1H3
InChIKeyYCMRAJDLXKPBBB-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.34
Rot. Bonds4

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

methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134635169) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134635169
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Namemethyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN)c(SC(F)(F)F)c1C#N
InChIInChI=1S/C12H11F3N2O2S/c1-19-10(18)4-7-2-3-8(5-16)11(9(7)6-17)20-12(13,14)15/h2-3H,4-5,16H2,1H3
InChIKeyYCMRAJDLXKPBBB-UHFFFAOYSA-N
XLogP2.34
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635282
methyl 2-[3-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634834
methyl 2-[4-(aminomethyl)-3-cyano-2-methylphenyl]acetate
CID 134635184
methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634151
methyl 2-[4-(aminomethyl)-3-cyano-2-methoxyphenyl]acetate
CID 134640541
methyl 2-[4-(aminomethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134658093
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
methyl 2-[3-(aminomethyl)-6-chloro-2-cyanophenyl]acetate
CID 134658169
methyl 2-[6-(aminomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134658118
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate
CID 134634854

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate (CID 134635169) is methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate is COC(=O)Cc1ccc(CN)c(SC(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is YCMRAJDLXKPBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-19-10(18)4-7-2-3-8(5-16)11(9(7)6-17)20-12(13,14)15/h2-3H,4-5,16H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 304.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134635169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).