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

C12H11ClF2O4 — CID 134656721

IUPAC2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(C(F)F)ccc1C(O)C(=O)O
InChIInChI=1S/C12H11ClF2O4/c13-5-8(16)4-7-3-6(11(14)15)1-2-9(7)10(17)12(18)19/h1-3,10-11,17H,4-5H2,(H,18,19)
InChIKeyROUNBISUFKUCAU-UHFFFAOYSA-N
MW292.67 g/mol
LogP2.09
Rot. Bonds6

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

2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656721) has the molecular formula C12H11ClF2O4 and a molecular weight of 292.67 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656721
Molecular FormulaC12H11ClF2O4
Molecular Weight292.67 g/mol
Exact Mass292.03
IUPAC Name2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(C(F)F)ccc1C(O)C(=O)O
InChIInChI=1S/C12H11ClF2O4/c13-5-8(16)4-7-3-6(11(14)15)1-2-9(7)10(17)12(18)19/h1-3,10-11,17H,4-5H2,(H,18,19)
InChIKeyROUNBISUFKUCAU-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-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118812674
2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657587
2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid
CID 134656543
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378
1-chloro-3-[5-(difluoromethyl)-2-iodophenyl]propan-2-one
CID 170836922
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277
2-[4-(difluoromethyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 117310466
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-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid (CID 134656721) is 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid is O=C(CCl)Cc1cc(C(F)F)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is ROUNBISUFKUCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O4/c13-5-8(16)4-7-3-6(11(14)15)1-2-9(7)10(17)12(18)19/h1-3,10-11,17H,4-5H2,(H,18,19).
What are the key properties of 2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[2-(3-chloro-2-oxopropyl)-4-(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-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).