ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate

C16H20F3NO3S — CID 138750983

IUPACethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(/C(C)=N/[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C16H20F3NO3S/c1-6-23-14(21)16(18,19)12-9-7-8-11(13(12)17)10(2)20-24(22)15(3,4)5/h7-9H,6H2,1-5H3/b20-10+/t24-/m1/s1
InChIKeyFCECBOGDWDCVLU-LPSMDMKWSA-N
MW363.40 g/mol
LogP3.75
Rot. Bonds5

About ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate

ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate (PubChem CID 138750983) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
PubChem CID138750983
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Nameethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(/C(C)=N/[S@](=O)C(C)(C)C)c1F
InChIInChI=1S/C16H20F3NO3S/c1-6-23-14(21)16(18,19)12-9-7-8-11(13(12)17)10(2)20-24(22)15(3,4)5/h7-9H,6H2,1-5H3/b20-10+/t24-/m1/s1
InChIKeyFCECBOGDWDCVLU-LPSMDMKWSA-N
XLogP3.75
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate (CID 138750983) is ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cccc(/C(C)=N/[S@](=O)C(C)(C)C)c1F.
What is the InChIKey of ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?
The InChIKey is FCECBOGDWDCVLU-LPSMDMKWSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-6-23-14(21)16(18,19)12-9-7-8-11(13(12)17)10(2)20-24(22)15(3,4)5/h7-9H,6H2,1-5H3/b20-10+/t24-/m1/s1.
What are the key properties of ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate?
ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate has a molecular weight of 363.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate is sourced from PubChem (CID 138750983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).