ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate

C11H11F3INO4S — CID 11270532

IUPACethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate
SMILESCCOC(=O)CN(c1ccccc1I)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3INO4S/c1-2-20-10(17)7-16(21(18,19)11(12,13)14)9-6-4-3-5-8(9)15/h3-6H,2,7H2,1H3
InChIKeyZPWXGUNPBNARIR-UHFFFAOYSA-N
MW437.18 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate

ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate (PubChem CID 11270532) has the molecular formula C11H11F3INO4S and a molecular weight of 437.18 g/mol. Its IUPAC name is ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate
PubChem CID11270532
Molecular FormulaC11H11F3INO4S
Molecular Weight437.18 g/mol
Exact Mass436.94
IUPAC Nameethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate
SMILESCCOC(=O)CN(c1ccccc1I)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3INO4S/c1-2-20-10(17)7-16(21(18,19)11(12,13)14)9-6-4-3-5-8(9)15/h3-6H,2,7H2,1H3
InChIKeyZPWXGUNPBNARIR-UHFFFAOYSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate?
The IUPAC name of ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate (CID 11270532) is ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate?
The canonical SMILES for ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate is CCOC(=O)CN(c1ccccc1I)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate?
The InChIKey is ZPWXGUNPBNARIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3INO4S/c1-2-20-10(17)7-16(21(18,19)11(12,13)14)9-6-4-3-5-8(9)15/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate?
ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate has a molecular weight of 437.18 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-iodo-N-(trifluoromethylsulfonyl)anilino]acetate is sourced from PubChem (CID 11270532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).