ethyl 3-fluoro-4-iodobutanoate

C6H10FIO2 — CID 75530091

IUPACethyl 3-fluoro-4-iodobutanoate
SMILESCCOC(=O)CC(F)CI
InChIInChI=1S/C6H10FIO2/c1-2-10-6(9)3-5(7)4-8/h5H,2-4H2,1H3
InChIKeyWUUBUKVGTSSUEO-UHFFFAOYSA-N
MW260.05 g/mol
LogP1.71
Rot. Bonds4

About ethyl 3-fluoro-4-iodobutanoate

ethyl 3-fluoro-4-iodobutanoate (PubChem CID 75530091) has the molecular formula C6H10FIO2 and a molecular weight of 260.05 g/mol. Its IUPAC name is ethyl 3-fluoro-4-iodobutanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-iodobutanoate
PubChem CID75530091
Molecular FormulaC6H10FIO2
Molecular Weight260.05 g/mol
Exact Mass259.97
IUPAC Nameethyl 3-fluoro-4-iodobutanoate
SMILESCCOC(=O)CC(F)CI
InChIInChI=1S/C6H10FIO2/c1-2-10-6(9)3-5(7)4-8/h5H,2-4H2,1H3
InChIKeyWUUBUKVGTSSUEO-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.05
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 3-iodopropanoate
CID 10911297
ethyl 2-[(2,2-difluoroacetyl)amino]acetate
CID 103514329
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
diethyl 4-iodoheptanedioate
CID 102577942
calcium;ethyl propanoate;hydride
CID 173132885
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (3R)-3-methylpentanoate
CID 7567160
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
CID 118525431
CID 118525431
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-iodobutanoate?
The IUPAC name of ethyl 3-fluoro-4-iodobutanoate (CID 75530091) is ethyl 3-fluoro-4-iodobutanoate.
What is the SMILES notation for ethyl 3-fluoro-4-iodobutanoate?
The canonical SMILES for ethyl 3-fluoro-4-iodobutanoate is CCOC(=O)CC(F)CI.
What is the InChIKey of ethyl 3-fluoro-4-iodobutanoate?
The InChIKey is WUUBUKVGTSSUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FIO2/c1-2-10-6(9)3-5(7)4-8/h5H,2-4H2,1H3.
What are the key properties of ethyl 3-fluoro-4-iodobutanoate?
ethyl 3-fluoro-4-iodobutanoate has a molecular weight of 260.05 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-iodobutanoate is sourced from PubChem (CID 75530091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).