ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate

C14H17F2NO3 — CID 162397989

IUPACethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C(CC)=N/OC)cc1
InChIInChI=1S/C14H17F2NO3/c1-4-12(17-19-3)10-6-8-11(9-7-10)14(15,16)13(18)20-5-2/h6-9H,4-5H2,1-3H3/b17-12+
InChIKeyQOUKDKIBQKBAOV-SFQUDFHCSA-N
MW285.29 g/mol
LogP3.10
Rot. Bonds6

About ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate

ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate (PubChem CID 162397989) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
PubChem CID162397989
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nameethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C(CC)=N/OC)cc1
InChIInChI=1S/C14H17F2NO3/c1-4-12(17-19-3)10-6-8-11(9-7-10)14(15,16)13(18)20-5-2/h6-9H,4-5H2,1-3H3/b17-12+
InChIKeyQOUKDKIBQKBAOV-SFQUDFHCSA-N
XLogP3.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.10
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-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate (CID 162397989) is ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(/C(CC)=N/OC)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
The InChIKey is QOUKDKIBQKBAOV-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-4-12(17-19-3)10-6-8-11(9-7-10)14(15,16)13(18)20-5-2/h6-9H,4-5H2,1-3H3/b17-12+.
What are the key properties of ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate?
ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate has a molecular weight of 285.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162397989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).