(2-fluoro-2-iodoacetyl) butanoate

C6H8FIO3 — CID 174647120

IUPAC(2-fluoro-2-iodoacetyl) butanoate
SMILESCCCC(=O)OC(=O)C(F)I
InChIInChI=1S/C6H8FIO3/c1-2-3-4(9)11-6(10)5(7)8/h5H,2-3H2,1H3
InChIKeyJDNRWSNIBXTLPG-UHFFFAOYSA-N
MW274.03 g/mol
LogP1.59
Rot. Bonds3

About (2-fluoro-2-iodoacetyl) butanoate

(2-fluoro-2-iodoacetyl) butanoate (PubChem CID 174647120) has the molecular formula C6H8FIO3 and a molecular weight of 274.03 g/mol. Its IUPAC name is (2-fluoro-2-iodoacetyl) butanoate.

Molecular Properties

Compound Name(2-fluoro-2-iodoacetyl) butanoate
PubChem CID174647120
Molecular FormulaC6H8FIO3
Molecular Weight274.03 g/mol
Exact Mass273.95
IUPAC Name(2-fluoro-2-iodoacetyl) butanoate
SMILESCCCC(=O)OC(=O)C(F)I
InChIInChI=1S/C6H8FIO3/c1-2-3-4(9)11-6(10)5(7)8/h5H,2-3H2,1H3
InChIKeyJDNRWSNIBXTLPG-UHFFFAOYSA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.03
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dibutanoyl butanedioate
CID 88643975
sodium;butanoyl butanoate;hydride
CID 173362700
3-aminopropanoyl butanoate
CID 175598137
butanoyl 2-acetyl-3-oxohexanoate
CID 57057511
butanoyl 4-amino-4-oxobutanoate
CID 154449592
hexanoyl 2-iodoheptanoate
CID 174726046
CID 173079195
CID 173079195
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate;ethyl propanoate
CID 159309203
butanoyl 4-butanoyloxybutanoate
CID 88605153
CID 172853270
CID 172853270

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-iodoacetyl) butanoate?
The IUPAC name of (2-fluoro-2-iodoacetyl) butanoate (CID 174647120) is (2-fluoro-2-iodoacetyl) butanoate.
What is the SMILES notation for (2-fluoro-2-iodoacetyl) butanoate?
The canonical SMILES for (2-fluoro-2-iodoacetyl) butanoate is CCCC(=O)OC(=O)C(F)I.
What is the InChIKey of (2-fluoro-2-iodoacetyl) butanoate?
The InChIKey is JDNRWSNIBXTLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FIO3/c1-2-3-4(9)11-6(10)5(7)8/h5H,2-3H2,1H3.
What are the key properties of (2-fluoro-2-iodoacetyl) butanoate?
(2-fluoro-2-iodoacetyl) butanoate has a molecular weight of 274.03 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-iodoacetyl) butanoate is sourced from PubChem (CID 174647120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).