[(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

C10H4F6INO6 — CID 11569105

IUPAC[(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H4F6INO6/c11-9(12,13)7(19)23-17(24-8(20)10(14,15)16)5-2-1-3-6(4-5)18(21)22/h1-4H
InChIKeyVAQZLAXFVYOFLA-UHFFFAOYSA-N
MW475.04 g/mol
LogP3.31
Rot. Bonds4

About [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate

[(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 11569105) has the molecular formula C10H4F6INO6 and a molecular weight of 475.04 g/mol. Its IUPAC name is [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID11569105
Molecular FormulaC10H4F6INO6
Molecular Weight475.04 g/mol
Exact Mass474.90
IUPAC Name[(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H4F6INO6/c11-9(12,13)7(19)23-17(24-8(20)10(14,15)16)5-2-1-3-6(4-5)18(21)22/h1-4H
InChIKeyVAQZLAXFVYOFLA-UHFFFAOYSA-N
XLogP3.31
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.04
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
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bis(3-nitrophenyl)diazene
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methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
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(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
5-(3-nitrophenyl)furan-3-carboxylic acid
CID 90487469
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
CID 174796132
CID 174796132
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate (CID 11569105) is [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate is O=C(OI(OC(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is VAQZLAXFVYOFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6INO6/c11-9(12,13)7(19)23-17(24-8(20)10(14,15)16)5-2-1-3-6(4-5)18(21)22/h1-4H.
What are the key properties of [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate?
[(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 475.04 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-nitrophenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11569105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).