ethyl 3,5-difluorobenzenecarboximidate

C9H9F2NO — CID 14827771

IUPACethyl 3,5-difluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(F)cc(F)c1
InChIInChI=1S/C9H9F2NO/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,12H,2H2,1H3/b12-9-
InChIKeyQLCBFPZFEFJRMH-XFXZXTDPSA-N
MW185.17 g/mol
LogP2.33
Rot. Bonds2

About ethyl 3,5-difluorobenzenecarboximidate

ethyl 3,5-difluorobenzenecarboximidate (PubChem CID 14827771) has the molecular formula C9H9F2NO and a molecular weight of 185.17 g/mol. Its IUPAC name is ethyl 3,5-difluorobenzenecarboximidate.

Molecular Properties

Compound Nameethyl 3,5-difluorobenzenecarboximidate
PubChem CID14827771
Molecular FormulaC9H9F2NO
Molecular Weight185.17 g/mol
Exact Mass185.07
IUPAC Nameethyl 3,5-difluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(F)cc(F)c1
InChIInChI=1S/C9H9F2NO/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,12H,2H2,1H3/b12-9-
InChIKeyQLCBFPZFEFJRMH-XFXZXTDPSA-N
XLogP2.33
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,5-difluorobenzenecarboximidate?
The IUPAC name of ethyl 3,5-difluorobenzenecarboximidate (CID 14827771) is ethyl 3,5-difluorobenzenecarboximidate.
What is the SMILES notation for ethyl 3,5-difluorobenzenecarboximidate?
The canonical SMILES for ethyl 3,5-difluorobenzenecarboximidate is [H]/N=C(\OCC)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 3,5-difluorobenzenecarboximidate?
The InChIKey is QLCBFPZFEFJRMH-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9F2NO/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,12H,2H2,1H3/b12-9-.
What are the key properties of ethyl 3,5-difluorobenzenecarboximidate?
ethyl 3,5-difluorobenzenecarboximidate has a molecular weight of 185.17 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-difluorobenzenecarboximidate is sourced from PubChem (CID 14827771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).