[4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate

C10H4F6I2O4-2 — CID 173034917

IUPAC[4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate
SMILESO=C(O[I-]c1ccc([I-]OC(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C10H4F6I2O4/c11-9(12,13)7(19)21-17-5-1-2-6(4-3-5)18-22-8(20)10(14,15)16/h1-4H/q-2
InChIKeyPFGKWSUHASKSRF-UHFFFAOYSA-N
MW555.93 g/mol
LogP-3.76
Rot. Bonds4

About [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate

[4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate (PubChem CID 173034917) has the molecular formula C10H4F6I2O4-2 and a molecular weight of 555.93 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate
PubChem CID173034917
Molecular FormulaC10H4F6I2O4-2
Molecular Weight555.93 g/mol
Exact Mass555.81
IUPAC Name[4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate
SMILESO=C(O[I-]c1ccc([I-]OC(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C10H4F6I2O4/c11-9(12,13)7(19)21-17-5-1-2-6(4-3-5)18-22-8(20)10(14,15)16/h1-4H/q-2
InChIKeyPFGKWSUHASKSRF-UHFFFAOYSA-N
XLogP-3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.93
LogP ≤ 5-3.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyliodanuidyl 2,2,2-trifluoroacetate
CID 58935273
oxothallanyl 2,2,2-trifluoroacetate
CID 141105669
phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215
(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
CID 13452216
(2,3-difluoro-4-hydroxyphenyl) 2,2,2-trifluoroacetate
CID 145086138
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(2,2,2-trifluoroacetyl) furan-2-carboxylate
CID 91700684
phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid
CID 161042300
tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate
CID 71429877
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
phosphanyl 2,2,2-trifluoroacetate
CID 88670110
[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
CID 71744238

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate (CID 173034917) is [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate is O=C(O[I-]c1ccc([I-]OC(=O)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate?
The InChIKey is PFGKWSUHASKSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6I2O4/c11-9(12,13)7(19)21-17-5-1-2-6(4-3-5)18-22-8(20)10(14,15)16/h1-4H/q-2.
What are the key properties of [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate?
[4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate has a molecular weight of 555.93 g/mol, XLogP of -3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroacetyl)oxyiodanuidylphenyl]iodanuidyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 173034917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).