3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid

C12H12F2O4 — CID 118808140

IUPAC3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(F)F)cc1CC(=O)O
InChIInChI=1S/C12H12F2O4/c13-12(14)8-2-1-7(3-4-10(15)16)9(5-8)6-11(17)18/h1-2,5,12H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyFKJLPUWTZFUGPG-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.27
Rot. Bonds6

About 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid

3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid (PubChem CID 118808140) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
PubChem CID118808140
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(F)F)cc1CC(=O)O
InChIInChI=1S/C12H12F2O4/c13-12(14)8-2-1-7(3-4-10(15)16)9(5-8)6-11(17)18/h1-2,5,12H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyFKJLPUWTZFUGPG-UHFFFAOYSA-N
XLogP2.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
CID 118846843
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
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3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
2-[4-(difluoromethyl)phenyl]acetic acid
CID 55268127
3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
CID 91881319
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
3-[2-(1-fluoroethyl)-4-methylphenyl]propanoic acid
CID 166657511
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-[2-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680238
3-[5-(difluoromethyl)-2-pyridinyl]propanoic acid
CID 162738245
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
4-(2-hydroxy-5-propan-2-ylphenyl)butanoic acid
CID 83890595

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid (CID 118808140) is 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C(F)F)cc1CC(=O)O.
What is the InChIKey of 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid?
The InChIKey is FKJLPUWTZFUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c13-12(14)8-2-1-7(3-4-10(15)16)9(5-8)6-11(17)18/h1-2,5,12H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid?
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid has a molecular weight of 258.22 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 118808140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).