methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate

C10H8BrFINO2 — CID 142801377

IUPACmethyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate
SMILESCOC(=O)/C(=N/I)c1c(F)cccc1CBr
InChIInChI=1S/C10H8BrFINO2/c1-16-10(15)9(14-13)8-6(5-11)3-2-4-7(8)12/h2-4H,5H2,1H3/b14-9+
InChIKeyFAVXXRYGPRNCFP-NTEUORMPSA-N
MW399.99 g/mol
LogP3.03
Rot. Bonds3

About methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate

methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate (PubChem CID 142801377) has the molecular formula C10H8BrFINO2 and a molecular weight of 399.99 g/mol. Its IUPAC name is methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate
PubChem CID142801377
Molecular FormulaC10H8BrFINO2
Molecular Weight399.99 g/mol
Exact Mass398.88
IUPAC Namemethyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate
SMILESCOC(=O)/C(=N/I)c1c(F)cccc1CBr
InChIInChI=1S/C10H8BrFINO2/c1-16-10(15)9(14-13)8-6(5-11)3-2-4-7(8)12/h2-4H,5H2,1H3/b14-9+
InChIKeyFAVXXRYGPRNCFP-NTEUORMPSA-N
XLogP3.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[2-fluoro-6-(methoxymethyl)phenyl]-2-methoxyiminoacetate
CID 142801369
methyl (2E)-2-(2-fluoro-6-hydroxyphenyl)-2-methoxyiminoacetate
CID 135442571
methyl 2-[2-(bromomethyl)phenyl]-2-ethoxyiminoacetate
CID 142629069
1-[2-(bromomethyl)-6-fluorophenyl]propan-2-one
CID 130968306
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
CID 171238482
2-O-[(2-fluorophenyl)methyl] 1-O-methyl oxalate
CID 175695991
2-(bromomethyl)-6-fluorophenol
CID 86086661
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
methyl 2-(2-amino-6-fluorophenyl)prop-2-enoate
CID 174756276
2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid
CID 172921074
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate?
The IUPAC name of methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate (CID 142801377) is methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate is COC(=O)/C(=N/I)c1c(F)cccc1CBr.
What is the InChIKey of methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate?
The InChIKey is FAVXXRYGPRNCFP-NTEUORMPSA-N. The full InChI is InChI=1S/C10H8BrFINO2/c1-16-10(15)9(14-13)8-6(5-11)3-2-4-7(8)12/h2-4H,5H2,1H3/b14-9+.
What are the key properties of methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate?
methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate has a molecular weight of 399.99 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(bromomethyl)-6-fluorophenyl]-2-iodoiminoacetate is sourced from PubChem (CID 142801377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).