methyl 4-bromo-5-fluoro-2-iodobenzoate

C8H5BrFIO2 — CID 130516007

IUPACmethyl 4-bromo-5-fluoro-2-iodobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1I
InChIInChI=1S/C8H5BrFIO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,1H3
InChIKeyVFIPESRVHGPRQF-UHFFFAOYSA-N
MW358.93 g/mol
LogP2.98
Rot. Bonds1

About methyl 4-bromo-5-fluoro-2-iodobenzoate

methyl 4-bromo-5-fluoro-2-iodobenzoate (PubChem CID 130516007) has the molecular formula C8H5BrFIO2 and a molecular weight of 358.93 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-fluoro-2-iodobenzoate
PubChem CID130516007
Molecular FormulaC8H5BrFIO2
Molecular Weight358.93 g/mol
Exact Mass357.85
IUPAC Namemethyl 4-bromo-5-fluoro-2-iodobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1I
InChIInChI=1S/C8H5BrFIO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,1H3
InChIKeyVFIPESRVHGPRQF-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.93
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 156644034
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
CID 171798033
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-2-iodobenzoate?
The IUPAC name of methyl 4-bromo-5-fluoro-2-iodobenzoate (CID 130516007) is methyl 4-bromo-5-fluoro-2-iodobenzoate.
What is the SMILES notation for methyl 4-bromo-5-fluoro-2-iodobenzoate?
The canonical SMILES for methyl 4-bromo-5-fluoro-2-iodobenzoate is COC(=O)c1cc(F)c(Br)cc1I.
What is the InChIKey of methyl 4-bromo-5-fluoro-2-iodobenzoate?
The InChIKey is VFIPESRVHGPRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFIO2/c1-13-8(12)4-2-6(10)5(9)3-7(4)11/h2-3H,1H3.
What are the key properties of methyl 4-bromo-5-fluoro-2-iodobenzoate?
methyl 4-bromo-5-fluoro-2-iodobenzoate has a molecular weight of 358.93 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-fluoro-2-iodobenzoate is sourced from PubChem (CID 130516007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).