3-[2-(2,2-difluoroethyl)phenyl]propanoic acid

C11H12F2O2 — CID 84680238

IUPAC3-[2-(2,2-difluoroethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC(F)F
InChIInChI=1S/C11H12F2O2/c12-10(13)7-9-4-2-1-3-8(9)5-6-11(14)15/h1-4,10H,5-7H2,(H,14,15)
InChIKeyHBEXUSMGQJYGER-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.51
Rot. Bonds5

About 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid

3-[2-(2,2-difluoroethyl)phenyl]propanoic acid (PubChem CID 84680238) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)phenyl]propanoic acid
PubChem CID84680238
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name3-[2-(2,2-difluoroethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC(F)F
InChIInChI=1S/C11H12F2O2/c12-10(13)7-9-4-2-1-3-8(9)5-6-11(14)15/h1-4,10H,5-7H2,(H,14,15)
InChIKeyHBEXUSMGQJYGER-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-(2-fluorophenyl)propanoic acid
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CID 117289348
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
3-[2-(2-fluoropropoxy)phenyl]propanoic acid
CID 84614665
3-(2-carbonochloridoylphenyl)propanoic acid
CID 45081979
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
2-[2-(2-carboxyethyl)phenyl]propanoic acid
CID 18790695
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid (CID 84680238) is 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid is O=C(O)CCc1ccccc1CC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid?
The InChIKey is HBEXUSMGQJYGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c12-10(13)7-9-4-2-1-3-8(9)5-6-11(14)15/h1-4,10H,5-7H2,(H,14,15).
What are the key properties of 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid?
3-[2-(2,2-difluoroethyl)phenyl]propanoic acid has a molecular weight of 214.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 84680238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).