ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate

C11H7F6IO2 — CID 134638565

IUPACethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(I)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H7F6IO2/c1-2-20-9(19)5-3-4-6(18)8(11(15,16)17)7(5)10(12,13)14/h3-4H,2H2,1H3
InChIKeyJYYUJFKIRRTHSI-UHFFFAOYSA-N
MW412.07 g/mol
LogP4.51
Rot. Bonds2

About ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate

ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate (PubChem CID 134638565) has the molecular formula C11H7F6IO2 and a molecular weight of 412.07 g/mol. Its IUPAC name is ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
PubChem CID134638565
Molecular FormulaC11H7F6IO2
Molecular Weight412.07 g/mol
Exact Mass411.94
IUPAC Nameethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(I)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H7F6IO2/c1-2-20-9(19)5-3-4-6(18)8(11(15,16)17)7(5)10(12,13)14/h3-4H,2H2,1H3
InChIKeyJYYUJFKIRRTHSI-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.07
LogP ≤ 54.51
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-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
1-[3-ethoxy-4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020983
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate (CID 134638565) is ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate is CCOC(=O)c1ccc(I)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate?
The InChIKey is JYYUJFKIRRTHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6IO2/c1-2-20-9(19)5-3-4-6(18)8(11(15,16)17)7(5)10(12,13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate?
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate has a molecular weight of 412.07 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134638565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).