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

C14H17F2NO3 — CID 162398992

IUPACethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C(C)=N/OC)cc1C
InChIInChI=1S/C14H17F2NO3/c1-5-20-13(18)14(15,16)12-7-6-11(8-9(12)2)10(3)17-19-4/h6-8H,5H2,1-4H3/b17-10+
InChIKeyGGGWHDKIOLBKFJ-LICLKQGHSA-N
MW285.29 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate (PubChem CID 162398992) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate
PubChem CID162398992
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nameethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C(C)=N/OC)cc1C
InChIInChI=1S/C14H17F2NO3/c1-5-20-13(18)14(15,16)12-7-6-11(8-9(12)2)10(3)17-19-4/h6-8H,5H2,1-4H3/b17-10+
InChIKeyGGGWHDKIOLBKFJ-LICLKQGHSA-N
XLogP3.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.02
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-methylphenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate (CID 162398992) is ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate is CCOC(=O)C(F)(F)c1ccc(/C(C)=N/OC)cc1C.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate?
The InChIKey is GGGWHDKIOLBKFJ-LICLKQGHSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-5-20-13(18)14(15,16)12-7-6-11(8-9(12)2)10(3)17-19-4/h6-8H,5H2,1-4H3/b17-10+.
What are the key properties of ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate?
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate has a molecular weight of 285.29 g/mol, XLogP of 3.02, 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-methylphenyl]acetate is sourced from PubChem (CID 162398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).