ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate

C13H16F2O2 — CID 64985126

IUPACethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(C)c(C)cc1C
InChIInChI=1S/C13H16F2O2/c1-5-17-12(16)13(14,15)11-7-9(3)8(2)6-10(11)4/h6-7H,5H2,1-4H3
InChIKeyZUIVMBOEUHMCDL-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.27
Rot. Bonds3

About ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate

ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate (PubChem CID 64985126) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
PubChem CID64985126
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Nameethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
SMILESCCOC(=O)C(F)(F)c1cc(C)c(C)cc1C
InChIInChI=1S/C13H16F2O2/c1-5-17-12(16)13(14,15)11-7-9(3)8(2)6-10(11)4/h6-7H,5H2,1-4H3
InChIKeyZUIVMBOEUHMCDL-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate (CID 64985126) is ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate is CCOC(=O)C(F)(F)c1cc(C)c(C)cc1C.
What is the InChIKey of ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate?
The InChIKey is ZUIVMBOEUHMCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-5-17-12(16)13(14,15)11-7-9(3)8(2)6-10(11)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate?
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate has a molecular weight of 242.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate is sourced from PubChem (CID 64985126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).