methyl 2,2-difluoro-2-(4-iodophenyl)acetate

C9H7F2IO2 — CID 71045669

IUPACmethyl 2,2-difluoro-2-(4-iodophenyl)acetate
SMILESCOC(=O)C(F)(F)c1ccc(I)cc1
InChIInChI=1S/C9H7F2IO2/c1-14-8(13)9(10,11)6-2-4-7(12)5-3-6/h2-5H,1H3
InChIKeySDBDFJKEPDKPTG-UHFFFAOYSA-N
MW312.05 g/mol
LogP2.56
Rot. Bonds2

About methyl 2,2-difluoro-2-(4-iodophenyl)acetate

methyl 2,2-difluoro-2-(4-iodophenyl)acetate (PubChem CID 71045669) has the molecular formula C9H7F2IO2 and a molecular weight of 312.05 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-(4-iodophenyl)acetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-(4-iodophenyl)acetate
PubChem CID71045669
Molecular FormulaC9H7F2IO2
Molecular Weight312.05 g/mol
Exact Mass311.95
IUPAC Namemethyl 2,2-difluoro-2-(4-iodophenyl)acetate
SMILESCOC(=O)C(F)(F)c1ccc(I)cc1
InChIInChI=1S/C9H7F2IO2/c1-14-8(13)9(10,11)6-2-4-7(12)5-3-6/h2-5H,1H3
InChIKeySDBDFJKEPDKPTG-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.05
LogP ≤ 52.56
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

ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
CID 143517115
dimethyl 2,2-bis(4-iodoanilino)propanedioate
CID 13331486
methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate
CID 75488066
methylcyclopropane;methyl 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetate
CID 176659778
methyl 2,3,3,3-tetrafluoro-2-(5-iodo-2-methoxyphenyl)propanoate
CID 73427483
methyl 2,2-difluoro-2-(3-phenoxyphenyl)acetate
CID 149187727
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
methyl 2-[1-(4-iodophenyl)ethylamino]-2-methylpropanoate
CID 43787152

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-(4-iodophenyl)acetate?
The IUPAC name of methyl 2,2-difluoro-2-(4-iodophenyl)acetate (CID 71045669) is methyl 2,2-difluoro-2-(4-iodophenyl)acetate.
What is the SMILES notation for methyl 2,2-difluoro-2-(4-iodophenyl)acetate?
The canonical SMILES for methyl 2,2-difluoro-2-(4-iodophenyl)acetate is COC(=O)C(F)(F)c1ccc(I)cc1.
What is the InChIKey of methyl 2,2-difluoro-2-(4-iodophenyl)acetate?
The InChIKey is SDBDFJKEPDKPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IO2/c1-14-8(13)9(10,11)6-2-4-7(12)5-3-6/h2-5H,1H3.
What are the key properties of methyl 2,2-difluoro-2-(4-iodophenyl)acetate?
methyl 2,2-difluoro-2-(4-iodophenyl)acetate has a molecular weight of 312.05 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-(4-iodophenyl)acetate is sourced from PubChem (CID 71045669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).