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

C12H11ClF2O4 — CID 118812674

IUPAC2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1ccc(C(O)C(=O)O)cc1C(F)F
InChIInChI=1S/C12H11ClF2O4/c13-5-8(16)3-6-1-2-7(10(17)12(18)19)4-9(6)11(14)15/h1-2,4,10-11,17H,3,5H2,(H,18,19)
InChIKeyMNLKXXYBYGIWPC-UHFFFAOYSA-N
MW292.67 g/mol
LogP2.09
Rot. Bonds6

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

2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118812674) has the molecular formula C12H11ClF2O4 and a molecular weight of 292.67 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID118812674
Molecular FormulaC12H11ClF2O4
Molecular Weight292.67 g/mol
Exact Mass292.03
IUPAC Name2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1ccc(C(O)C(=O)O)cc1C(F)F
InChIInChI=1S/C12H11ClF2O4/c13-5-8(16)3-6-1-2-7(10(17)12(18)19)4-9(6)11(14)15/h1-2,4,10-11,17H,3,5H2,(H,18,19)
InChIKeyMNLKXXYBYGIWPC-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 166641994
2-[2-(3-chloro-2-oxopropyl)-5-methoxyphenyl]-2-hydroxyacetic acid
CID 134657665
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
2-[4-(difluoromethyl)-3-fluorophenyl]-2-hydroxyacetic acid
CID 117313687
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657587

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid (CID 118812674) is 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid is O=C(CCl)Cc1ccc(C(O)C(=O)O)cc1C(F)F.
What is the InChIKey of 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is MNLKXXYBYGIWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O4/c13-5-8(16)3-6-1-2-7(10(17)12(18)19)4-9(6)11(14)15/h1-2,4,10-11,17H,3,5H2,(H,18,19).
What are the key properties of 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 292.67 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118812674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).