ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate

C13H16F2O3 — CID 55120663

IUPACethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
SMILESCCCOc1ccc(C(F)(F)C(=O)OCC)cc1
InChIInChI=1S/C13H16F2O3/c1-3-9-18-11-7-5-10(6-8-11)13(14,15)12(16)17-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeySPPRADJANFVFLI-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.13
Rot. Bonds6

About ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate

ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate (PubChem CID 55120663) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
PubChem CID55120663
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
SMILESCCCOc1ccc(C(F)(F)C(=O)OCC)cc1
InChIInChI=1S/C13H16F2O3/c1-3-9-18-11-7-5-10(6-8-11)13(14,15)12(16)17-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeySPPRADJANFVFLI-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2,2-difluoro-2-(4-propoxyphenoxy)acetate
CID 66452413
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2-ethyl-3-hydroxy-3-(4-propoxyphenyl)butanoate
CID 62394724
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 3-(ethylamino)-3-(4-propoxyphenyl)butanoate
CID 65233555
2-amino-2-(4-propoxyphenyl)propan-1-ol
CID 61056640
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
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-propoxyphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate (CID 55120663) is ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate is CCCOc1ccc(C(F)(F)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate?
The InChIKey is SPPRADJANFVFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-3-9-18-11-7-5-10(6-8-11)13(14,15)12(16)17-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate?
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate has a molecular weight of 258.26 g/mol, XLogP of 3.13, 6 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-(4-propoxyphenyl)acetate is sourced from PubChem (CID 55120663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).