[(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate

C11H8F3IO2 — CID 101055923

IUPAC[(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1c2ccccc2C[C@H]1I)C(F)(F)F
InChIInChI=1S/C11H8F3IO2/c12-11(13,14)10(16)17-9-7-4-2-1-3-6(7)5-8(9)15/h1-4,8-9H,5H2/t8-,9-/m1/s1
InChIKeyCKXNPGZUHXEBBA-RKDXNWHRSA-N
MW356.08 g/mol
LogP3.19
Rot. Bonds1

About [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate

[(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate (PubChem CID 101055923) has the molecular formula C11H8F3IO2 and a molecular weight of 356.08 g/mol. Its IUPAC name is [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate
PubChem CID101055923
Molecular FormulaC11H8F3IO2
Molecular Weight356.08 g/mol
Exact Mass355.95
IUPAC Name[(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1c2ccccc2C[C@H]1I)C(F)(F)F
InChIInChI=1S/C11H8F3IO2/c12-11(13,14)10(16)17-9-7-4-2-1-3-6(7)5-8(9)15/h1-4,8-9H,5H2/t8-,9-/m1/s1
InChIKeyCKXNPGZUHXEBBA-RKDXNWHRSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.08
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate (CID 101055923) is [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate is O=C(O[C@@H]1c2ccccc2C[C@H]1I)C(F)(F)F.
What is the InChIKey of [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CKXNPGZUHXEBBA-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H8F3IO2/c12-11(13,14)10(16)17-9-7-4-2-1-3-6(7)5-8(9)15/h1-4,8-9H,5H2/t8-,9-/m1/s1.
What are the key properties of [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate?
[(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 356.08 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-iodo-2,3-dihydro-1H-inden-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101055923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).