[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

C10H3F6IO4 — CID 101128804

IUPAC[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(I)cc(OC(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C10H3F6IO4/c11-9(12,13)7(18)20-5-1-4(17)2-6(3-5)21-8(19)10(14,15)16/h1-3H
InChIKeyANRBSVZESHYELZ-UHFFFAOYSA-N
MW428.02 g/mol
LogP3.23
Rot. Bonds2

About [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 101128804) has the molecular formula C10H3F6IO4 and a molecular weight of 428.02 g/mol. Its IUPAC name is [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
PubChem CID101128804
Molecular FormulaC10H3F6IO4
Molecular Weight428.02 g/mol
Exact Mass427.90
IUPAC Name[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(I)cc(OC(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C10H3F6IO4/c11-9(12,13)7(18)20-5-1-4(17)2-6(3-5)21-8(19)10(14,15)16/h1-3H
InChIKeyANRBSVZESHYELZ-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (CID 101128804) is [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is O=C(Oc1cc(I)cc(OC(=O)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The InChIKey is ANRBSVZESHYELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6IO4/c11-9(12,13)7(18)20-5-1-4(17)2-6(3-5)21-8(19)10(14,15)16/h1-3H.
What are the key properties of [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 428.02 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101128804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).