ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate

C13H16F2O3 — CID 66452195

IUPACethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
SMILESCCOC(=O)C(F)(F)Oc1ccccc1C(C)C
InChIInChI=1S/C13H16F2O3/c1-4-17-12(16)13(14,15)18-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3
InChIKeyOQAAWXOGUJDEBV-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate

ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate (PubChem CID 66452195) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
PubChem CID66452195
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Nameethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
SMILESCCOC(=O)C(F)(F)Oc1ccccc1C(C)C
InChIInChI=1S/C13H16F2O3/c1-4-17-12(16)13(14,15)18-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3
InChIKeyOQAAWXOGUJDEBV-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chloronaphthalen-1-yl)oxy-2,2-difluoroacetate
CID 66452638
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
CID 66887203
diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate
CID 172689520
2-methyl-2-(2-propan-2-ylphenoxy)butan-1-amine
CID 62355244
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 4-oxo-5-(2-propan-2-ylphenoxy)pentanoate
CID 103484892
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate (CID 66452195) is ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate is CCOC(=O)C(F)(F)Oc1ccccc1C(C)C.
What is the InChIKey of ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is OQAAWXOGUJDEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-17-12(16)13(14,15)18-11-8-6-5-7-10(11)9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate?
ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 258.26 g/mol, XLogP of 3.34, 5 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-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 66452195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).