ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate

C11H12F3NO2S — CID 43618261

IUPACethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-2-17-10(16)6-18-7-3-4-9(15)8(5-7)11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyNKCKQNPQKVUGGM-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate

ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 43618261) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID43618261
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Nameethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-2-17-10(16)6-18-7-3-4-9(15)8(5-7)11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyNKCKQNPQKVUGGM-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate (CID 43618261) is ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is NKCKQNPQKVUGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-2-17-10(16)6-18-7-3-4-9(15)8(5-7)11(12,13)14/h3-5H,2,6,15H2,1H3.
What are the key properties of ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 279.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 43618261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).