ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate

C11H12ClFN2O3 — CID 57030907

IUPACethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate
SMILESCCOC(=O)C(NC=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFN2O3/c1-2-18-11(17)10(14-6-16)15-9-4-3-7(12)5-8(9)13/h3-6,10,15H,2H2,1H3,(H,14,16)
InChIKeyAJLMQZPBSBDHBI-UHFFFAOYSA-N
MW274.68 g/mol
LogP1.53
Rot. Bonds6

About ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate

ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate (PubChem CID 57030907) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate
PubChem CID57030907
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Nameethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate
SMILESCCOC(=O)C(NC=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFN2O3/c1-2-18-11(17)10(14-6-16)15-9-4-3-7(12)5-8(9)13/h3-6,10,15H,2H2,1H3,(H,14,16)
InChIKeyAJLMQZPBSBDHBI-UHFFFAOYSA-N
XLogP1.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate?
The IUPAC name of ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate (CID 57030907) is ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate?
The canonical SMILES for ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate is CCOC(=O)C(NC=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate?
The InChIKey is AJLMQZPBSBDHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-2-18-11(17)10(14-6-16)15-9-4-3-7(12)5-8(9)13/h3-6,10,15H,2H2,1H3,(H,14,16).
What are the key properties of ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate?
ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate has a molecular weight of 274.68 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate is sourced from PubChem (CID 57030907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).