propan-2-yl 2,2-difluoro-2-iodoacetate

C5H7F2IO2 — CID 4738502

IUPACpropan-2-yl 2,2-difluoro-2-iodoacetate
SMILESCC(C)OC(=O)C(F)(F)I
InChIInChI=1S/C5H7F2IO2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
InChIKeyUSCJKAGGGHFJKF-UHFFFAOYSA-N
MW264.01 g/mol
LogP1.97
Rot. Bonds2

About propan-2-yl 2,2-difluoro-2-iodoacetate

propan-2-yl 2,2-difluoro-2-iodoacetate (PubChem CID 4738502) has the molecular formula C5H7F2IO2 and a molecular weight of 264.01 g/mol. Its IUPAC name is propan-2-yl 2,2-difluoro-2-iodoacetate.

Molecular Properties

Compound Namepropan-2-yl 2,2-difluoro-2-iodoacetate
PubChem CID4738502
Molecular FormulaC5H7F2IO2
Molecular Weight264.01 g/mol
Exact Mass263.95
IUPAC Namepropan-2-yl 2,2-difluoro-2-iodoacetate
SMILESCC(C)OC(=O)C(F)(F)I
InChIInChI=1S/C5H7F2IO2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
InChIKeyUSCJKAGGGHFJKF-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.01
LogP ≤ 51.97
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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-difluoro-2-iodoacetate?
The IUPAC name of propan-2-yl 2,2-difluoro-2-iodoacetate (CID 4738502) is propan-2-yl 2,2-difluoro-2-iodoacetate.
What is the SMILES notation for propan-2-yl 2,2-difluoro-2-iodoacetate?
The canonical SMILES for propan-2-yl 2,2-difluoro-2-iodoacetate is CC(C)OC(=O)C(F)(F)I.
What is the InChIKey of propan-2-yl 2,2-difluoro-2-iodoacetate?
The InChIKey is USCJKAGGGHFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2IO2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3.
What are the key properties of propan-2-yl 2,2-difluoro-2-iodoacetate?
propan-2-yl 2,2-difluoro-2-iodoacetate has a molecular weight of 264.01 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-difluoro-2-iodoacetate is sourced from PubChem (CID 4738502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).