phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid

C14H11F3IO2- — CID 161042300

IUPACphenyliodanuidylbenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C2HF3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,5)1(6)7/h1-10H;(H,6,7)/q-1;
InChIKeyVMSJPVXUROJEQI-UHFFFAOYSA-N
MW395.14 g/mol
LogP0.45
Rot. Bonds2

About phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid

phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid (PubChem CID 161042300) has the molecular formula C14H11F3IO2- and a molecular weight of 395.14 g/mol. Its IUPAC name is phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyliodanuidylbenzene;2,2,2-trifluoroacetic acid
PubChem CID161042300
Molecular FormulaC14H11F3IO2-
Molecular Weight395.14 g/mol
Exact Mass394.98
IUPAC Namephenyliodanuidylbenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/C12H10I.C2HF3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,5)1(6)7/h1-10H;(H,6,7)/q-1;
InChIKeyVMSJPVXUROJEQI-UHFFFAOYSA-N
XLogP0.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid (CID 161042300) is phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc([I-]c2ccccc2)cc1.
What is the InChIKey of phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid?
The InChIKey is VMSJPVXUROJEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10I.C2HF3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,5)1(6)7/h1-10H;(H,6,7)/q-1;.
What are the key properties of phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid?
phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid has a molecular weight of 395.14 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161042300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).