ethyl 4-fluoro-2,6-diiodobenzoate

C9H7FI2O2 — CID 131074372

IUPACethyl 4-fluoro-2,6-diiodobenzoate
SMILESCCOC(=O)c1c(I)cc(F)cc1I
InChIInChI=1S/C9H7FI2O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3
InChIKeyOTSYSLSVBLSIGE-UHFFFAOYSA-N
MW419.96 g/mol
LogP3.21
Rot. Bonds2

About ethyl 4-fluoro-2,6-diiodobenzoate

ethyl 4-fluoro-2,6-diiodobenzoate (PubChem CID 131074372) has the molecular formula C9H7FI2O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is ethyl 4-fluoro-2,6-diiodobenzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-2,6-diiodobenzoate
PubChem CID131074372
Molecular FormulaC9H7FI2O2
Molecular Weight419.96 g/mol
Exact Mass419.85
IUPAC Nameethyl 4-fluoro-2,6-diiodobenzoate
SMILESCCOC(=O)c1c(I)cc(F)cc1I
InChIInChI=1S/C9H7FI2O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3
InChIKeyOTSYSLSVBLSIGE-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 53.21
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 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2,6-diiodobenzoate?
The IUPAC name of ethyl 4-fluoro-2,6-diiodobenzoate (CID 131074372) is ethyl 4-fluoro-2,6-diiodobenzoate.
What is the SMILES notation for ethyl 4-fluoro-2,6-diiodobenzoate?
The canonical SMILES for ethyl 4-fluoro-2,6-diiodobenzoate is CCOC(=O)c1c(I)cc(F)cc1I.
What is the InChIKey of ethyl 4-fluoro-2,6-diiodobenzoate?
The InChIKey is OTSYSLSVBLSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FI2O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-fluoro-2,6-diiodobenzoate?
ethyl 4-fluoro-2,6-diiodobenzoate has a molecular weight of 419.96 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2,6-diiodobenzoate is sourced from PubChem (CID 131074372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).