(2-iodoacetyl) 2,2,2-trifluoroacetate

C4H2F3IO3 — CID 87858141

IUPAC(2-iodoacetyl) 2,2,2-trifluoroacetate
SMILESO=C(CI)OC(=O)C(F)(F)F
InChIInChI=1S/C4H2F3IO3/c5-4(6,7)3(10)11-2(9)1-8/h1H2
InChIKeyJDIZFMHQKRXLQU-UHFFFAOYSA-N
MW281.95 g/mol
LogP1.05
Rot. Bonds1

About (2-iodoacetyl) 2,2,2-trifluoroacetate

(2-iodoacetyl) 2,2,2-trifluoroacetate (PubChem CID 87858141) has the molecular formula C4H2F3IO3 and a molecular weight of 281.95 g/mol. Its IUPAC name is (2-iodoacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-iodoacetyl) 2,2,2-trifluoroacetate
PubChem CID87858141
Molecular FormulaC4H2F3IO3
Molecular Weight281.95 g/mol
Exact Mass281.90
IUPAC Name(2-iodoacetyl) 2,2,2-trifluoroacetate
SMILESO=C(CI)OC(=O)C(F)(F)F
InChIInChI=1S/C4H2F3IO3/c5-4(6,7)3(10)11-2(9)1-8/h1H2
InChIKeyJDIZFMHQKRXLQU-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.95
LogP ≤ 51.05
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

(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
CID 91252797
(2,2,2-trifluoroacetyl) 3-chloropropanoate
CID 154350326
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate
CID 166692390
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628
(2,2-difluoro-4-iodobutanoyl) 2,2-difluoro-4-iodobutanoate
CID 54320664

Frequently Asked Questions

What is the IUPAC name of (2-iodoacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-iodoacetyl) 2,2,2-trifluoroacetate (CID 87858141) is (2-iodoacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-iodoacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-iodoacetyl) 2,2,2-trifluoroacetate is O=C(CI)OC(=O)C(F)(F)F.
What is the InChIKey of (2-iodoacetyl) 2,2,2-trifluoroacetate?
The InChIKey is JDIZFMHQKRXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3IO3/c5-4(6,7)3(10)11-2(9)1-8/h1H2.
What are the key properties of (2-iodoacetyl) 2,2,2-trifluoroacetate?
(2-iodoacetyl) 2,2,2-trifluoroacetate has a molecular weight of 281.95 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodoacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87858141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).