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

C13H15F3N+ — CID 2729410

IUPAC1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium
SMILESCC1=[N+](C)c2cc(C(F)(F)F)ccc2C1(C)C
InChIInChI=1S/C13H15F3N/c1-8-12(2,3)10-6-5-9(13(14,15)16)7-11(10)17(8)4/h5-7H,1-4H3/q+1
InChIKeyFXSPBSHYZGMTBT-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.73
Rot. Bonds

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

1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium (PubChem CID 2729410) has the molecular formula C13H15F3N+ and a molecular weight of 242.26 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium
PubChem CID2729410
Molecular FormulaC13H15F3N+
Molecular Weight242.26 g/mol
Exact Mass242.12
IUPAC Name1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium
SMILESCC1=[N+](C)c2cc(C(F)(F)F)ccc2C1(C)C
InChIInChI=1S/C13H15F3N/c1-8-12(2,3)10-6-5-9(13(14,15)16)7-11(10)17(8)4/h5-7H,1-4H3/q+1
InChIKeyFXSPBSHYZGMTBT-UHFFFAOYSA-N
XLogP3.73
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3H-Indolium, 1,2,3,3-tetramethyl-, iodide (1:1)
CID 79454
1-Ethyl-2,3,3-trimethyl-3H-indolium Iodide
CID 9995814
2,3,3-Trimethyl-1-propyl-3H-indolium iodide
CID 16217113
3H-Indolium, 1-ethyl-2,3,3,5-tetramethyl-, iodide (1:1)
CID 110119
1,2,3,3-Tetramethyl-6-(trifluoromethyl)indol-1-ium iodide
CID 2729409
1-butyl-2,3,3-trimethyl-3H-indol-1-ium iodide
CID 22635225
1-Hexyl-2,3,3-trimethylindol-1-ium iodide
CID 73345921
3H-Indolium, 1-heptyl-2,3,3-trimethyl-, bromide (1:1)
CID 44147871
3,3-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indole
CID 71656293
2,3,3-Trimethyl-1-pentylindol-1-ium iodide
CID 71699032
1-Decyl-2,3,3-trimethylindol-1-ium iodide
CID 71699116
1-benzyl-2,3,3-trimethyl-3H-indol-1-ium bromide
CID 15733438

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium?
The IUPAC name of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium (CID 2729410) is 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium.
What is the SMILES notation for 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium?
The canonical SMILES for 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium is CC1=[N+](C)c2cc(C(F)(F)F)ccc2C1(C)C.
What is the InChIKey of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium?
The InChIKey is FXSPBSHYZGMTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N/c1-8-12(2,3)10-6-5-9(13(14,15)16)7-11(10)17(8)4/h5-7H,1-4H3/q+1.
What are the key properties of 1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium?
1,2,3,3-tetramethyl-6-(trifluoromethyl)indol-1-ium has a molecular weight of 242.26 g/mol, XLogP of 3.73, 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 is sourced from PubChem (CID 2729410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).