ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate

C14H15F2NO3 — CID 46177420

IUPACethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate
SMILESCCOC(=O)C(F)(F)C(CC#N)COc1ccccc1
InChIInChI=1S/C14H15F2NO3/c1-2-19-13(18)14(15,16)11(8-9-17)10-20-12-6-4-3-5-7-12/h3-7,11H,2,8,10H2,1H3
InChIKeyBJGFKHQUHLACOD-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.79
Rot. Bonds7

About ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate

ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate (PubChem CID 46177420) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate.

Molecular Properties

Compound Nameethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate
PubChem CID46177420
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Nameethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate
SMILESCCOC(=O)C(F)(F)C(CC#N)COc1ccccc1
InChIInChI=1S/C14H15F2NO3/c1-2-19-13(18)14(15,16)11(8-9-17)10-20-12-6-4-3-5-7-12/h3-7,11H,2,8,10H2,1H3
InChIKeyBJGFKHQUHLACOD-UHFFFAOYSA-N
XLogP2.79
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate?
The IUPAC name of ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate (CID 46177420) is ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate.
What is the SMILES notation for ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate?
The canonical SMILES for ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate is CCOC(=O)C(F)(F)C(CC#N)COc1ccccc1.
What is the InChIKey of ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate?
The InChIKey is BJGFKHQUHLACOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-2-19-13(18)14(15,16)11(8-9-17)10-20-12-6-4-3-5-7-12/h3-7,11H,2,8,10H2,1H3.
What are the key properties of ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate?
ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate has a molecular weight of 283.27 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate is sourced from PubChem (CID 46177420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).