ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate

C12H13F2NO3 — CID 54336216

IUPACethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate
SMILESCCOC(=O)N=C(OCC)c1c(F)cccc1F
InChIInChI=1S/C12H13F2NO3/c1-3-17-11(15-12(16)18-4-2)10-8(13)6-5-7-9(10)14/h5-7H,3-4H2,1-2H3
InChIKeyTVQUHMODTDDTQT-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.90
Rot. Bonds3

About ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate

ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate (PubChem CID 54336216) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate
PubChem CID54336216
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nameethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate
SMILESCCOC(=O)N=C(OCC)c1c(F)cccc1F
InChIInChI=1S/C12H13F2NO3/c1-3-17-11(15-12(16)18-4-2)10-8(13)6-5-7-9(10)14/h5-7H,3-4H2,1-2H3
InChIKeyTVQUHMODTDDTQT-UHFFFAOYSA-N
XLogP2.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate?
The IUPAC name of ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate (CID 54336216) is ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate?
The canonical SMILES for ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate is CCOC(=O)N=C(OCC)c1c(F)cccc1F.
What is the InChIKey of ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate?
The InChIKey is TVQUHMODTDDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-3-17-11(15-12(16)18-4-2)10-8(13)6-5-7-9(10)14/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate?
ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate has a molecular weight of 257.24 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-2,6-difluorobenzenecarboximidate is sourced from PubChem (CID 54336216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).