ethyl 2,2-difluoro-2-(3-formylphenyl)acetate

C11H10F2O3 — CID 118646999

IUPACethyl 2,2-difluoro-2-(3-formylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc(C=O)c1
InChIInChI=1S/C11H10F2O3/c1-2-16-10(15)11(12,13)9-5-3-4-8(6-9)7-14/h3-7H,2H2,1H3
InChIKeyJEYPPNDBWNFIAJ-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2,2-difluoro-2-(3-formylphenyl)acetate

ethyl 2,2-difluoro-2-(3-formylphenyl)acetate (PubChem CID 118646999) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-formylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-formylphenyl)acetate
PubChem CID118646999
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Nameethyl 2,2-difluoro-2-(3-formylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cccc(C=O)c1
InChIInChI=1S/C11H10F2O3/c1-2-16-10(15)11(12,13)9-5-3-4-8(6-9)7-14/h3-7H,2H2,1H3
InChIKeyJEYPPNDBWNFIAJ-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate
CID 162397982
ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate
CID 162398710
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate
CID 171867423
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
CID 170947614
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
CID 162397983
ethyl 2,2-difluoro-2-(2-fluoro-4-formylphenoxy)acetate
CID 107685215
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-formylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-formylphenyl)acetate (CID 118646999) is ethyl 2,2-difluoro-2-(3-formylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-formylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-formylphenyl)acetate is CCOC(=O)C(F)(F)c1cccc(C=O)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-formylphenyl)acetate?
The InChIKey is JEYPPNDBWNFIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-10(15)11(12,13)9-5-3-4-8(6-9)7-14/h3-7H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-formylphenyl)acetate?
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate has a molecular weight of 228.19 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-formylphenyl)acetate is sourced from PubChem (CID 118646999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).