3-(2,2,2-trifluoroacetyl)oxybenzoic acid

C9H5F3O4 — CID 54108772

IUPAC3-(2,2,2-trifluoroacetyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H5F3O4/c10-9(11,12)8(15)16-6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14)
InChIKeyNFPLYVXJTDHGFA-UHFFFAOYSA-N
MW234.13 g/mol
LogP1.85
Rot. Bonds2

About 3-(2,2,2-trifluoroacetyl)oxybenzoic acid

3-(2,2,2-trifluoroacetyl)oxybenzoic acid (PubChem CID 54108772) has the molecular formula C9H5F3O4 and a molecular weight of 234.13 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)oxybenzoic acid
PubChem CID54108772
Molecular FormulaC9H5F3O4
Molecular Weight234.13 g/mol
Exact Mass234.01
IUPAC Name3-(2,2,2-trifluoroacetyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H5F3O4/c10-9(11,12)8(15)16-6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14)
InChIKeyNFPLYVXJTDHGFA-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.85
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

Aspirin
CID 2244
3-Phenoxybenzoic acid
CID 19539
Triflusal
CID 9458
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
Tosiben
CID 68093
Wzb117
CID 46830365
3,4-Bis(acetyloxy)benzoic acid
CID 94097
2-((1-Oxopentyl)oxy)benzoic acid
CID 135269
3-Ethoxybenzoic acid
CID 12126
4-(Trifluoromethoxy)benzoic acid
CID 67613
p-Hydroxyphenyl benzoate
CID 75549

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)oxybenzoic acid?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)oxybenzoic acid (CID 54108772) is 3-(2,2,2-trifluoroacetyl)oxybenzoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)oxybenzoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)oxybenzoic acid is O=C(O)c1cccc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)oxybenzoic acid?
The InChIKey is NFPLYVXJTDHGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O4/c10-9(11,12)8(15)16-6-3-1-2-5(4-6)7(13)14/h1-4H,(H,13,14).
What are the key properties of 3-(2,2,2-trifluoroacetyl)oxybenzoic acid?
3-(2,2,2-trifluoroacetyl)oxybenzoic acid has a molecular weight of 234.13 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)oxybenzoic acid is sourced from PubChem (CID 54108772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).