[bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate

C16H14F3IO2 — CID 15031797

IUPAC[bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(I(OC(=O)C(F)(F)F)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14F3IO2/c1-11-3-7-13(8-4-11)20(22-15(21)16(17,18)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyDAPLMQYBXLVOSK-UHFFFAOYSA-N
MW422.18 g/mol
LogP4.87
Rot. Bonds3

About [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate

[bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 15031797) has the molecular formula C16H14F3IO2 and a molecular weight of 422.18 g/mol. Its IUPAC name is [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID15031797
Molecular FormulaC16H14F3IO2
Molecular Weight422.18 g/mol
Exact Mass422.00
IUPAC Name[bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(I(OC(=O)C(F)(F)F)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14F3IO2/c1-11-3-7-13(8-4-11)20(22-15(21)16(17,18)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyDAPLMQYBXLVOSK-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 209071
CID 209071
CID 16211352
CID 16211352
CID 16684300
CID 16684300
CID 2785422
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CID 16683691
CID 16683691
CID 16704895
CID 16704895
CID 10310615
CID 10310615
CID 11282201
CID 11282201
CID 14936373
CID 14936373
CID 16693619
CID 16693619
CID 20251432
CID 20251432
CID 21910099
CID 21910099

Frequently Asked Questions

What is the IUPAC name of [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 15031797) is [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is Cc1ccc(I(OC(=O)C(F)(F)F)c2ccc(C)cc2)cc1.
What is the InChIKey of [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is DAPLMQYBXLVOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3IO2/c1-11-3-7-13(8-4-11)20(22-15(21)16(17,18)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
[bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 422.18 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methylphenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 15031797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).