2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

C12H12F2O4 — CID 134656671

IUPAC2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1ccc(C(O)C(=O)O)cc1C(F)F
InChIInChI=1S/C12H12F2O4/c13-11(14)9-6-8(10(16)12(17)18)4-3-7(9)2-1-5-15/h3-6,10-11,16H,1-2H2,(H,17,18)
InChIKeyNQNXTPMDKWIBET-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.87
Rot. Bonds6

About 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656671) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656671
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1ccc(C(O)C(=O)O)cc1C(F)F
InChIInChI=1S/C12H12F2O4/c13-11(14)9-6-8(10(16)12(17)18)4-3-7(9)2-1-5-15/h3-6,10-11,16H,1-2H2,(H,17,18)
InChIKeyNQNXTPMDKWIBET-UHFFFAOYSA-N
XLogP1.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118812674
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
CID 118846843
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
2-[4-(difluoromethyl)-3-fluorophenyl]-2-hydroxyacetic acid
CID 117313687
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
3-[3-(difluoromethyl)-2-hydroxyphenyl]propanal
CID 134621601
2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809984
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656671) is 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is O=CCCc1ccc(C(O)C(=O)O)cc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is NQNXTPMDKWIBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c13-11(14)9-6-8(10(16)12(17)18)4-3-7(9)2-1-5-15/h3-6,10-11,16H,1-2H2,(H,17,18).
What are the key properties of 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 258.22 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).