ethyl 5-iodo-2-(trifluoromethyl)benzoate

C10H8F3IO2 — CID 129319225

IUPACethyl 5-iodo-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(I)ccc1C(F)(F)F
InChIInChI=1S/C10H8F3IO2/c1-2-16-9(15)7-5-6(14)3-4-8(7)10(11,12)13/h3-5H,2H2,1H3
InChIKeyJOHXQELVUMTJEY-UHFFFAOYSA-N
MW344.07 g/mol
LogP3.49
Rot. Bonds2

About ethyl 5-iodo-2-(trifluoromethyl)benzoate

ethyl 5-iodo-2-(trifluoromethyl)benzoate (PubChem CID 129319225) has the molecular formula C10H8F3IO2 and a molecular weight of 344.07 g/mol. Its IUPAC name is ethyl 5-iodo-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-iodo-2-(trifluoromethyl)benzoate
PubChem CID129319225
Molecular FormulaC10H8F3IO2
Molecular Weight344.07 g/mol
Exact Mass343.95
IUPAC Nameethyl 5-iodo-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(I)ccc1C(F)(F)F
InChIInChI=1S/C10H8F3IO2/c1-2-16-9(15)7-5-6(14)3-4-8(7)10(11,12)13/h3-5H,2H2,1H3
InChIKeyJOHXQELVUMTJEY-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
CID 91878079
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
CID 134638706
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
2-bromo-1-[5-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 134638067
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
1-[4-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 118849922
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 5-iodo-2-(trifluoromethyl)benzoate (CID 129319225) is ethyl 5-iodo-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 5-iodo-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 5-iodo-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(I)ccc1C(F)(F)F.
What is the InChIKey of ethyl 5-iodo-2-(trifluoromethyl)benzoate?
The InChIKey is JOHXQELVUMTJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO2/c1-2-16-9(15)7-5-6(14)3-4-8(7)10(11,12)13/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-iodo-2-(trifluoromethyl)benzoate?
ethyl 5-iodo-2-(trifluoromethyl)benzoate has a molecular weight of 344.07 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 129319225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).