2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid

C12H11F3O5 — CID 135741040

IUPAC2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid
SMILESO=CCCc1cc(OC(F)(F)F)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H11F3O5/c13-12(14,15)20-9-5-7(2-1-3-16)4-8(6-9)10(17)11(18)19/h3-6,10,17H,1-2H2,(H,18,19)
InChIKeyTWCZXLDORZNEGQ-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.83
Rot. Bonds6

About 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid

2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 135741040) has the molecular formula C12H11F3O5 and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid
PubChem CID135741040
Molecular FormulaC12H11F3O5
Molecular Weight292.21 g/mol
Exact Mass292.06
IUPAC Name2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid
SMILESO=CCCc1cc(OC(F)(F)F)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H11F3O5/c13-12(14,15)20-9-5-7(2-1-3-16)4-8(6-9)10(17)11(18)19/h3-6,10,17H,1-2H2,(H,18,19)
InChIKeyTWCZXLDORZNEGQ-UHFFFAOYSA-N
XLogP1.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657621
2-hydroxy-2-[3-hydroxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657253
2-[3-ethoxycarbonyl-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644882
2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135740671
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
2-[2-formyl-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170998128
2-[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]ethanol
CID 170887317
3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
CID 107105425
3-[2,5-bis(trifluoromethoxy)phenyl]propanal
CID 166641134
3-[3,5-bis(difluoromethyl)phenyl]propanal
CID 166641239
ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
CID 170998956

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid (CID 135741040) is 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid is O=CCCc1cc(OC(F)(F)F)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is TWCZXLDORZNEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5/c13-12(14,15)20-9-5-7(2-1-3-16)4-8(6-9)10(17)11(18)19/h3-6,10,17H,1-2H2,(H,18,19).
What are the key properties of 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid?
2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 292.21 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 135741040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).