4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid

C12H11F3O4 — CID 126727259

IUPAC4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
SMILESO=C(O)CCCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-4-1-3-8(7-9)11(18)19-6-2-5-10(16)17/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyOKSMALRZWAZYQH-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.73
Rot. Bonds5

About 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid

4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid (PubChem CID 126727259) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
PubChem CID126727259
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
SMILESO=C(O)CCCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)9-4-1-3-8(7-9)11(18)19-6-2-5-10(16)17/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyOKSMALRZWAZYQH-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-(trifluoromethyl)benzoate
CID 605694
4-(3-methylsulfonylbenzoyl)oxybutanoic acid
CID 126727208
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
bromo 3-(trifluoromethyl)benzoate
CID 121344380
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743594
4-[3-[[5-(3-carboxypropoxycarbonyl)-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 154993898
5-[(E)-[pyridin-2-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 18675838
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 23276767

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid (CID 126727259) is 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid is O=C(O)CCCOC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid?
The InChIKey is OKSMALRZWAZYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)9-4-1-3-8(7-9)11(18)19-6-2-5-10(16)17/h1,3-4,7H,2,5-6H2,(H,16,17).
What are the key properties of 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid?
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid has a molecular weight of 276.21 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid is sourced from PubChem (CID 126727259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).