1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride

C12H14F4N2 — CID 129069446

IUPAC1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride
SMILESCc1cc2c(cc1C)[n+](C)c(C(F)(F)F)n2C.[F-]
InChIInChI=1S/C12H14F3N2.FH/c1-7-5-9-10(6-8(7)2)17(4)11(16(9)3)12(13,14)15;/h5-6H,1-4H3;1H/q+1;/p-1
InChIKeyITBRJHPLBWABCX-UHFFFAOYSA-M
MW262.25 g/mol
LogP-0.36
Rot. Bonds

About 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride

1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride (PubChem CID 129069446) has the molecular formula C12H14F4N2 and a molecular weight of 262.25 g/mol. Its IUPAC name is 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride.

Molecular Properties

Compound Name1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride
PubChem CID129069446
Molecular FormulaC12H14F4N2
Molecular Weight262.25 g/mol
Exact Mass262.11
IUPAC Name1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride
SMILESCc1cc2c(cc1C)[n+](C)c(C(F)(F)F)n2C.[F-]
InChIInChI=1S/C12H14F3N2.FH/c1-7-5-9-10(6-8(7)2)17(4)11(16(9)3)12(13,14)15;/h5-6H,1-4H3;1H/q+1;/p-1
InChIKeyITBRJHPLBWABCX-UHFFFAOYSA-M
XLogP-0.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride?
The IUPAC name of 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride (CID 129069446) is 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride.
What is the SMILES notation for 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride?
The canonical SMILES for 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride is Cc1cc2c(cc1C)[n+](C)c(C(F)(F)F)n2C.[F-].
What is the InChIKey of 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride?
The InChIKey is ITBRJHPLBWABCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F3N2.FH/c1-7-5-9-10(6-8(7)2)17(4)11(16(9)3)12(13,14)15;/h5-6H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride?
1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride has a molecular weight of 262.25 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,6-tetramethyl-2-(trifluoromethyl)benzimidazol-3-ium fluoride is sourced from PubChem (CID 129069446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).