2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid

C12H11ClF2O4 — CID 134656720

IUPAC2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(C(F)F)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H11ClF2O4/c1-5(16)9(13)6-2-3-7(11(14)15)8(4-6)10(17)12(18)19/h2-4,9-11,17H,1H3,(H,18,19)
InChIKeyPTKZJCBTLMELQZ-UHFFFAOYSA-N
MW292.67 g/mol
LogP2.61
Rot. Bonds5

About 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid

2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656720) has the molecular formula C12H11ClF2O4 and a molecular weight of 292.67 g/mol. Its IUPAC name is 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656720
Molecular FormulaC12H11ClF2O4
Molecular Weight292.67 g/mol
Exact Mass292.03
IUPAC Name2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(C(F)F)c(C(O)C(=O)O)c1
InChIInChI=1S/C12H11ClF2O4/c1-5(16)9(13)6-2-3-7(11(14)15)8(4-6)10(17)12(18)19/h2-4,9-11,17H,1H3,(H,18,19)
InChIKeyPTKZJCBTLMELQZ-UHFFFAOYSA-N
XLogP2.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)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-[4-(1-chloro-2-oxopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657586
2-[5-(1-chloro-2-oxopropyl)-2-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657863
2-[5-chloro-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656015
2-[2-(1-chloro-2-oxopropyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657321
2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
CID 134657203
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657408
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544
2-[2,5-di(propan-2-yl)phenyl]-2-hydroxyacetic acid
CID 117345122
1-chloro-1-[4-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394353
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid (CID 134656720) is 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1ccc(C(F)F)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is PTKZJCBTLMELQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O4/c1-5(16)9(13)6-2-3-7(11(14)15)8(4-6)10(17)12(18)19/h2-4,9-11,17H,1H3,(H,18,19).
What are the key properties of 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 292.67 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).