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

C12H10ClF3O5 — CID 170837544

IUPAC2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(OC(F)(F)F)cc1C(O)C(=O)O
InChIInChI=1S/C12H10ClF3O5/c1-5(17)9(13)7-3-2-6(21-12(14,15)16)4-8(7)10(18)11(19)20/h2-4,9-10,18H,1H3,(H,19,20)
InChIKeyWLYQDGNKSGSVKQ-UHFFFAOYSA-N
MW326.65 g/mol
LogP2.57
Rot. Bonds5

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

2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 170837544) has the molecular formula C12H10ClF3O5 and a molecular weight of 326.65 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID170837544
Molecular FormulaC12H10ClF3O5
Molecular Weight326.65 g/mol
Exact Mass326.02
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(OC(F)(F)F)cc1C(O)C(=O)O
InChIInChI=1S/C12H10ClF3O5/c1-5(17)9(13)7-3-2-6(21-12(14,15)16)4-8(7)10(18)11(19)20/h2-4,9-10,18H,1H3,(H,19,20)
InChIKeyWLYQDGNKSGSVKQ-UHFFFAOYSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
CID 170837444
2-[5-chloro-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656015
2-[2-formyl-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170998128
2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
CID 134657203
2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657979
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084
2-[2-(1-chloro-2-oxopropyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657321
2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656720
2-hydroxy-2-[4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 134633857
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
2-[3-amino-2-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134655883
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
CID 170837514

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 170837544) is 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1ccc(OC(F)(F)F)cc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is WLYQDGNKSGSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O5/c1-5(17)9(13)7-3-2-6(21-12(14,15)16)4-8(7)10(18)11(19)20/h2-4,9-10,18H,1H3,(H,19,20).
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 326.65 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 170837544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).