ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate

C11H12F3NO2S — CID 121234554

IUPACethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO2S/c1-2-17-10(16)6-7-5-8(3-4-9(7)15)18-11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyYCXFXIGMUSMMSB-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 121234554) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID121234554
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Nameethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO2S/c1-2-17-10(16)6-7-5-8(3-4-9(7)15)18-11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyYCXFXIGMUSMMSB-UHFFFAOYSA-N
XLogP2.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.99
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 ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate (CID 121234554) is ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(SC(F)(F)F)ccc1N.
What is the InChIKey of ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is YCXFXIGMUSMMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-2-17-10(16)6-7-5-8(3-4-9(7)15)18-11(12,13)14/h3-5H,2,6,15H2,1H3.
What are the key properties of ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 279.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-5-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 121234554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).