1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide

C13H15F3IN — CID 2729409

IUPAC1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide
SMILESCC1=[N+](C)c2cc(C(F)(F)F)ccc2C1(C)C.[I-]
InChIInChI=1S/C13H15F3N.HI/c1-8-12(2,3)10-6-5-9(13(14,15)16)7-11(10)17(8)4;/h5-7H,1-4H3;1H/q+1;/p-1
InChIKeyMPJQZIQAAQDCKH-UHFFFAOYSA-M
MW369.17 g/mol
LogP0.74
Rot. Bonds

About 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide

1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide (PubChem CID 2729409) has the molecular formula C13H15F3IN and a molecular weight of 369.17 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide
PubChem CID2729409
Molecular FormulaC13H15F3IN
Molecular Weight369.17 g/mol
Exact Mass369.02
IUPAC Name1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide
SMILESCC1=[N+](C)c2cc(C(F)(F)F)ccc2C1(C)C.[I-]
InChIInChI=1S/C13H15F3N.HI/c1-8-12(2,3)10-6-5-9(13(14,15)16)7-11(10)17(8)4;/h5-7H,1-4H3;1H/q+1;/p-1
InChIKeyMPJQZIQAAQDCKH-UHFFFAOYSA-M
XLogP0.74
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide?
The IUPAC name of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide (CID 2729409) is 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide.
What is the SMILES notation for 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide?
The canonical SMILES for 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide is CC1=[N+](C)c2cc(C(F)(F)F)ccc2C1(C)C.[I-].
What is the InChIKey of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide?
The InChIKey is MPJQZIQAAQDCKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F3N.HI/c1-8-12(2,3)10-6-5-9(13(14,15)16)7-11(10)17(8)4;/h5-7H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide?
1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide has a molecular weight of 369.17 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium iodide is sourced from PubChem (CID 2729409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).