ethyl 2,3-bis(fluoroamino)benzoate

C9H10F2N2O2 — CID 141129838

IUPACethyl 2,3-bis(fluoroamino)benzoate
SMILESCCOC(=O)c1cccc(NF)c1NF
InChIInChI=1S/C9H10F2N2O2/c1-2-15-9(14)6-4-3-5-7(12-10)8(6)13-11/h3-5,12-13H,2H2,1H3
InChIKeyAFDNNXOJOCFZON-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.46
Rot. Bonds4

About ethyl 2,3-bis(fluoroamino)benzoate

ethyl 2,3-bis(fluoroamino)benzoate (PubChem CID 141129838) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is ethyl 2,3-bis(fluoroamino)benzoate.

Molecular Properties

Compound Nameethyl 2,3-bis(fluoroamino)benzoate
PubChem CID141129838
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Nameethyl 2,3-bis(fluoroamino)benzoate
SMILESCCOC(=O)c1cccc(NF)c1NF
InChIInChI=1S/C9H10F2N2O2/c1-2-15-9(14)6-4-3-5-7(12-10)8(6)13-11/h3-5,12-13H,2H2,1H3
InChIKeyAFDNNXOJOCFZON-UHFFFAOYSA-N
XLogP2.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 2-formamido-3-methylbenzoate
CID 168653246
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
ethyl 2-(bromomethyl)-3-hydrazinylbenzoate
CID 134648707
ethyl 3-amino-2-fluorobenzoate
CID 46311258

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(fluoroamino)benzoate?
The IUPAC name of ethyl 2,3-bis(fluoroamino)benzoate (CID 141129838) is ethyl 2,3-bis(fluoroamino)benzoate.
What is the SMILES notation for ethyl 2,3-bis(fluoroamino)benzoate?
The canonical SMILES for ethyl 2,3-bis(fluoroamino)benzoate is CCOC(=O)c1cccc(NF)c1NF.
What is the InChIKey of ethyl 2,3-bis(fluoroamino)benzoate?
The InChIKey is AFDNNXOJOCFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c1-2-15-9(14)6-4-3-5-7(12-10)8(6)13-11/h3-5,12-13H,2H2,1H3.
What are the key properties of ethyl 2,3-bis(fluoroamino)benzoate?
ethyl 2,3-bis(fluoroamino)benzoate has a molecular weight of 216.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(fluoroamino)benzoate is sourced from PubChem (CID 141129838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).