propyl 2,4,5-trifluoro-3-methoxybenzoate

C11H11F3O3 — CID 87442431

IUPACpropyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C11H11F3O3/c1-3-4-17-11(15)6-5-7(12)9(14)10(16-2)8(6)13/h5H,3-4H2,1-2H3
InChIKeyXTSVIRJJHPVMEP-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.68
Rot. Bonds4

About propyl 2,4,5-trifluoro-3-methoxybenzoate

propyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 87442431) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is propyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Namepropyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID87442431
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Namepropyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C11H11F3O3/c1-3-4-17-11(15)6-5-7(12)9(14)10(16-2)8(6)13/h5H,3-4H2,1-2H3
InChIKeyXTSVIRJJHPVMEP-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze propyl 2,4,5-trifluoro-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of propyl 2,4,5-trifluoro-3-methoxybenzoate (CID 87442431) is propyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for propyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for propyl 2,4,5-trifluoro-3-methoxybenzoate is CCCOC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of propyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is XTSVIRJJHPVMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-3-4-17-11(15)6-5-7(12)9(14)10(16-2)8(6)13/h5H,3-4H2,1-2H3.
What are the key properties of propyl 2,4,5-trifluoro-3-methoxybenzoate?
propyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 248.20 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 87442431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).