2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid

C12H12F2O4 — CID 125484907

IUPAC2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid
SMILESCCOC(=O)C(F)(F)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H12F2O4/c1-2-18-11(17)12(13,14)9-5-3-8(4-6-9)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyKNGKDUNDQITAQJ-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.97
Rot. Bonds5

About 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid

2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid (PubChem CID 125484907) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid
PubChem CID125484907
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid
SMILESCCOC(=O)C(F)(F)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H12F2O4/c1-2-18-11(17)12(13,14)9-5-3-8(4-6-9)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyKNGKDUNDQITAQJ-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid (CID 125484907) is 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid is CCOC(=O)C(F)(F)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid?
The InChIKey is KNGKDUNDQITAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-2-18-11(17)12(13,14)9-5-3-8(4-6-9)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid?
2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid has a molecular weight of 258.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]acetic acid is sourced from PubChem (CID 125484907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).