methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate

C11H12FIO2 — CID 162427253

IUPACmethyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(I)c(F)c1
InChIInChI=1S/C11H12FIO2/c1-11(2,10(14)15-3)7-4-5-9(13)8(12)6-7/h4-6H,1-3H3
InChIKeyIYBWIQODCYWYST-UHFFFAOYSA-N
MW322.12 g/mol
LogP2.88
Rot. Bonds2

About methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate

methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate (PubChem CID 162427253) has the molecular formula C11H12FIO2 and a molecular weight of 322.12 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate
PubChem CID162427253
Molecular FormulaC11H12FIO2
Molecular Weight322.12 g/mol
Exact Mass321.99
IUPAC Namemethyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(I)c(F)c1
InChIInChI=1S/C11H12FIO2/c1-11(2,10(14)15-3)7-4-5-9(13)8(12)6-7/h4-6H,1-3H3
InChIKeyIYBWIQODCYWYST-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.88
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

methyl 2-(4-iodo-3-methoxyphenyl)-2-methylpropanoate
CID 162427239
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate
CID 86640268
methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
CID 23125474
methyl 2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanoate
CID 105426813
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
2-(3-fluoro-4-iodophenyl)-2-methylpropan-1-amine
CID 117046684
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate
CID 54919578

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate (CID 162427253) is methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(I)c(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate?
The InChIKey is IYBWIQODCYWYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIO2/c1-11(2,10(14)15-3)7-4-5-9(13)8(12)6-7/h4-6H,1-3H3.
What are the key properties of methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate?
methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate has a molecular weight of 322.12 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-iodophenyl)-2-methylpropanoate is sourced from PubChem (CID 162427253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).