methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate

C13H16F3NO2S — CID 22620698

IUPACmethyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)SCc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H16F3NO2S/c1-12(2,11(18)19-3)20-7-8-6-9(13(14,15)16)4-5-10(8)17/h4-6H,7,17H2,1-3H3
InChIKeyARIQQAXJSZQVCV-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate

methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate (PubChem CID 22620698) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate
PubChem CID22620698
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Namemethyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)SCc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H16F3NO2S/c1-12(2,11(18)19-3)20-7-8-6-9(13(14,15)16)4-5-10(8)17/h4-6H,7,17H2,1-3H3
InChIKeyARIQQAXJSZQVCV-UHFFFAOYSA-N
XLogP3.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate (CID 22620698) is methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)(C)SCc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate?
The InChIKey is ARIQQAXJSZQVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,11(18)19-3)20-7-8-6-9(13(14,15)16)4-5-10(8)17/h4-6H,7,17H2,1-3H3.
What are the key properties of methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate?
methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate has a molecular weight of 307.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 22620698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).