ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate

C12H12F2O4 — CID 162397982

IUPACethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccc(C=O)c(OC)c1
InChIInChI=1S/C12H12F2O4/c1-3-18-11(16)12(13,14)9-5-4-8(7-15)10(6-9)17-2/h4-7H,3H2,1-2H3
InChIKeyZVHAAOKEIJETJS-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate

ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate (PubChem CID 162397982) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate
PubChem CID162397982
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Nameethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1ccc(C=O)c(OC)c1
InChIInChI=1S/C12H12F2O4/c1-3-18-11(16)12(13,14)9-5-4-8(7-15)10(6-9)17-2/h4-7H,3H2,1-2H3
InChIKeyZVHAAOKEIJETJS-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2,2-difluoro-2-(3-methyl-4-propan-2-yloxyphenyl)acetate
CID 118647066
ethyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 19765047
4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane
CID 90863151
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
CID 170947614
2-ethoxy-4-(trifluoromethyl)benzaldehyde;2-hydroxy-4-(trifluoromethyl)benzaldehyde
CID 163641356
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
CID 162397983

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate (CID 162397982) is ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate is CCOC(=O)C(F)(F)c1ccc(C=O)c(OC)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate?
The InChIKey is ZVHAAOKEIJETJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-3-18-11(16)12(13,14)9-5-4-8(7-15)10(6-9)17-2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate?
ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate has a molecular weight of 258.22 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-formyl-3-methoxyphenyl)acetate is sourced from PubChem (CID 162397982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).