methyl 4-(amino-fluoro-iodomethoxy)benzoate

C9H9FINO3 — CID 140697614

IUPACmethyl 4-(amino-fluoro-iodomethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(N)(F)I)cc1
InChIInChI=1S/C9H9FINO3/c1-14-8(13)6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,12H2,1H3
InChIKeyZUEIDZIJFQQQJV-UHFFFAOYSA-N
MW325.08 g/mol
LogP1.83
Rot. Bonds3

About methyl 4-(amino-fluoro-iodomethoxy)benzoate

methyl 4-(amino-fluoro-iodomethoxy)benzoate (PubChem CID 140697614) has the molecular formula C9H9FINO3 and a molecular weight of 325.08 g/mol. Its IUPAC name is methyl 4-(amino-fluoro-iodomethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(amino-fluoro-iodomethoxy)benzoate
PubChem CID140697614
Molecular FormulaC9H9FINO3
Molecular Weight325.08 g/mol
Exact Mass324.96
IUPAC Namemethyl 4-(amino-fluoro-iodomethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(N)(F)I)cc1
InChIInChI=1S/C9H9FINO3/c1-14-8(13)6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,12H2,1H3
InChIKeyZUEIDZIJFQQQJV-UHFFFAOYSA-N
XLogP1.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
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methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxybenzoate
CID 174723756
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
methyl 4-(2-amino-2-methylpropoxy)benzoate
CID 117053561
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470

Frequently Asked Questions

What is the IUPAC name of methyl 4-(amino-fluoro-iodomethoxy)benzoate?
The IUPAC name of methyl 4-(amino-fluoro-iodomethoxy)benzoate (CID 140697614) is methyl 4-(amino-fluoro-iodomethoxy)benzoate.
What is the SMILES notation for methyl 4-(amino-fluoro-iodomethoxy)benzoate?
The canonical SMILES for methyl 4-(amino-fluoro-iodomethoxy)benzoate is COC(=O)c1ccc(OC(N)(F)I)cc1.
What is the InChIKey of methyl 4-(amino-fluoro-iodomethoxy)benzoate?
The InChIKey is ZUEIDZIJFQQQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FINO3/c1-14-8(13)6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,12H2,1H3.
What are the key properties of methyl 4-(amino-fluoro-iodomethoxy)benzoate?
methyl 4-(amino-fluoro-iodomethoxy)benzoate has a molecular weight of 325.08 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(amino-fluoro-iodomethoxy)benzoate is sourced from PubChem (CID 140697614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).