ethyl 2,4-difluorobenzenecarboximidate

C9H9F2NO — CID 21283728

IUPACethyl 2,4-difluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(F)cc1F
InChIInChI=1S/C9H9F2NO/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,12H,2H2,1H3/b12-9-
InChIKeyPELQJNGWSSFTGP-XFXZXTDPSA-N
MW185.17 g/mol
LogP2.33
Rot. Bonds2

About ethyl 2,4-difluorobenzenecarboximidate

ethyl 2,4-difluorobenzenecarboximidate (PubChem CID 21283728) has the molecular formula C9H9F2NO and a molecular weight of 185.17 g/mol. Its IUPAC name is ethyl 2,4-difluorobenzenecarboximidate.

Molecular Properties

Compound Nameethyl 2,4-difluorobenzenecarboximidate
PubChem CID21283728
Molecular FormulaC9H9F2NO
Molecular Weight185.17 g/mol
Exact Mass185.07
IUPAC Nameethyl 2,4-difluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(F)cc1F
InChIInChI=1S/C9H9F2NO/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,12H,2H2,1H3/b12-9-
InChIKeyPELQJNGWSSFTGP-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 2,4-difluorobenzenecarboximidate?
The IUPAC name of ethyl 2,4-difluorobenzenecarboximidate (CID 21283728) is ethyl 2,4-difluorobenzenecarboximidate.
What is the SMILES notation for ethyl 2,4-difluorobenzenecarboximidate?
The canonical SMILES for ethyl 2,4-difluorobenzenecarboximidate is [H]/N=C(\OCC)c1ccc(F)cc1F.
What is the InChIKey of ethyl 2,4-difluorobenzenecarboximidate?
The InChIKey is PELQJNGWSSFTGP-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9F2NO/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,12H,2H2,1H3/b12-9-.
What are the key properties of ethyl 2,4-difluorobenzenecarboximidate?
ethyl 2,4-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 2,4-difluorobenzenecarboximidate is sourced from PubChem (CID 21283728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).