ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate

C15H19F2NO3 — CID 162398994

IUPACethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate
SMILESCCOC(=O)C(F)(F)c1c(C)cc(/C(C)=N/OC)cc1C
InChIInChI=1S/C15H19F2NO3/c1-6-21-14(19)15(16,17)13-9(2)7-12(8-10(13)3)11(4)18-20-5/h7-8H,6H2,1-5H3/b18-11+
InChIKeyJIIFQUBAVVLAAT-WOJGMQOQSA-N
MW299.32 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate

ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate (PubChem CID 162398994) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate
PubChem CID162398994
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nameethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate
SMILESCCOC(=O)C(F)(F)c1c(C)cc(/C(C)=N/OC)cc1C
InChIInChI=1S/C15H19F2NO3/c1-6-21-14(19)15(16,17)13-9(2)7-12(8-10(13)3)11(4)18-20-5/h7-8H,6H2,1-5H3/b18-11+
InChIKeyJIIFQUBAVVLAAT-WOJGMQOQSA-N
XLogP3.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate (CID 162398994) is ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate is CCOC(=O)C(F)(F)c1c(C)cc(/C(C)=N/OC)cc1C.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate?
The InChIKey is JIIFQUBAVVLAAT-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-6-21-14(19)15(16,17)13-9(2)7-12(8-10(13)3)11(4)18-20-5/h7-8H,6H2,1-5H3/b18-11+.
What are the key properties of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate?
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate has a molecular weight of 299.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate is sourced from PubChem (CID 162398994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).