ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate

C13H14BrF2NO3 — CID 162399144

IUPACethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C(C)=N/OC)c(Br)c1
InChIInChI=1S/C13H14BrF2NO3/c1-4-20-12(18)13(15,16)9-5-6-10(11(14)7-9)8(2)17-19-3/h5-7H,4H2,1-3H3/b17-8+
InChIKeyRPDBCANZCQRVKB-CAOOACKPSA-N
MW350.16 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate

ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate (PubChem CID 162399144) has the molecular formula C13H14BrF2NO3 and a molecular weight of 350.16 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate
PubChem CID162399144
Molecular FormulaC13H14BrF2NO3
Molecular Weight350.16 g/mol
Exact Mass349.01
IUPAC Nameethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C(C)=N/OC)c(Br)c1
InChIInChI=1S/C13H14BrF2NO3/c1-4-20-12(18)13(15,16)9-5-6-10(11(14)7-9)8(2)17-19-3/h5-7H,4H2,1-3H3/b17-8+
InChIKeyRPDBCANZCQRVKB-CAOOACKPSA-N
XLogP3.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 53.47
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-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate (CID 162399144) is ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(/C(C)=N/OC)c(Br)c1.
What is the InChIKey of ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate?
The InChIKey is RPDBCANZCQRVKB-CAOOACKPSA-N. The full InChI is InChI=1S/C13H14BrF2NO3/c1-4-20-12(18)13(15,16)9-5-6-10(11(14)7-9)8(2)17-19-3/h5-7H,4H2,1-3H3/b17-8+.
What are the key properties of ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate?
ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate has a molecular weight of 350.16 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162399144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).