[(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

C10H4F7IO4 — CID 14290169

IUPAC[(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H4F7IO4/c11-5-1-3-6(4-2-5)18(21-7(19)9(12,13)14)22-8(20)10(15,16)17/h1-4H
InChIKeyXXVABJSNMGDSCU-UHFFFAOYSA-N
MW448.03 g/mol
LogP3.54
Rot. Bonds3

About [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

[(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 14290169) has the molecular formula C10H4F7IO4 and a molecular weight of 448.03 g/mol. Its IUPAC name is [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID14290169
Molecular FormulaC10H4F7IO4
Molecular Weight448.03 g/mol
Exact Mass447.90
IUPAC Name[(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H4F7IO4/c11-5-1-3-6(4-2-5)18(21-7(19)9(12,13)14)22-8(20)10(15,16)17/h1-4H
InChIKeyXXVABJSNMGDSCU-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate (CID 14290169) is [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate is O=C(OI(OC(=O)C(F)(F)F)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is XXVABJSNMGDSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F7IO4/c11-5-1-3-6(4-2-5)18(21-7(19)9(12,13)14)22-8(20)10(15,16)17/h1-4H.
What are the key properties of [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
[(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 448.03 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 14290169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).