2-acetyloxy-4-(trifluoromethyl)benzoic acid

C10H7F3O4 — CID 9458

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IUPAC2-acetyloxy-4-(trifluoromethyl)benzoic acid
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
InChIKeyRMWVZGDJPAKBDE-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.33
Rot. Bonds2

About 2-acetyloxy-4-(trifluoromethyl)benzoic acid

2-acetyloxy-4-(trifluoromethyl)benzoic acid (PubChem CID 9458) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-acetyloxy-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-(trifluoromethyl)benzoic acid
PubChem CID9458
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name2-acetyloxy-4-(trifluoromethyl)benzoic acid
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
InChIKeyRMWVZGDJPAKBDE-UHFFFAOYSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.33
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
Salsalate
CID 5161
Phenyl Salicylate
CID 8361
5-Methoxysalicylic Acid
CID 75787
2-Methoxybenzoic acid
CID 11370
Methyl acetylsalicylic acid
CID 68484
o-TOLYL SALICYLATE
CID 61159
p-Cresyl salicylate
CID 69091
Tosiben
CID 68093
Acetylsalicylsalicylic acid
CID 10745
Ethyl 2-hydroxy-4-methylbenzoate
CID 13013009
Acetylsalicylate
CID 3434975

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-acetyloxy-4-(trifluoromethyl)benzoic acid (CID 9458) is 2-acetyloxy-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-acetyloxy-4-(trifluoromethyl)benzoic acid is CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-4-(trifluoromethyl)benzoic acid?
The InChIKey is RMWVZGDJPAKBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16).
What are the key properties of 2-acetyloxy-4-(trifluoromethyl)benzoic acid?
2-acetyloxy-4-(trifluoromethyl)benzoic acid has a molecular weight of 248.16 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 9458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).