2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid

C10H7F3O4 — CID 54390666

IUPAC2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
SMILESO=C(O)Cc1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O4/c11-10(12,13)9(16)17-7-3-1-2-6(4-7)5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyVGJYCLLSXQPXPR-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.78
Rot. Bonds3

About 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid

2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid (PubChem CID 54390666) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
PubChem CID54390666
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid
SMILESO=C(O)Cc1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O4/c11-10(12,13)9(16)17-7-3-1-2-6(4-7)5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyVGJYCLLSXQPXPR-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-[3-(2-chloroacetyl)oxyphenyl]acetic acid
CID 56620307
2-[3-(2-fluoro-2-methylpropoxy)phenyl]acetic acid
CID 84690473
2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368
2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
CID 70526950
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 91749995
2-(3-ethenoxyphenyl)acetic acid
CID 88995868

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid (CID 54390666) is 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid is O=C(O)Cc1cccc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid?
The InChIKey is VGJYCLLSXQPXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c11-10(12,13)9(16)17-7-3-1-2-6(4-7)5-8(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid?
2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid has a molecular weight of 248.16 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroacetyl)oxyphenyl]acetic acid is sourced from PubChem (CID 54390666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).