Methyl 4-iodo-2-(trifluoromethyl)benzoate

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(I)cc1C(F)(F)F
InChIKey: MMYSUYRBHLSUIT-UHFFFAOYSA-N
Molecular formula: C9H6F3IO2
Average molar mass: 330.04 g/mol
Monoisotopic mass: 329.93646

Names & identifiers

Preferred name: Methyl 4-iodo-2-(trifluoromethyl)benzoate
IUPAC: methyl 4-iodo-2-(trifluoromethyl)benzoate

Names & synonyms

methyl 4-iodo-2-(trifluoromethyl)benzoate954815-14-6MFCD098817584-Iodo-2-trifluoromethyl-benzoic acid methyl esterSCHEMBL2427821AKOS000299720BS-44545SY376642DB-143316CS-0118028E74318F607281

Show more names

Benzoic acid, 4-iodo-2-(trifluoromethyl)-, methyl ester

Database identifiers

PubChem CID: 17733366

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 242

Related reactions

2 records

New reaction record

HRID 906193As productuspto-grants-2011_09

HRID 1563426As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

Loading…