1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium

C13H15F6N2+ — CID 129069442

IUPAC1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium
SMILESCC1=c2c(n(C)c(C(F)(F)F)[n+]2C)=CC(C)C1C(F)(F)F
InChIInChI=1S/C13H15F6N2/c1-6-5-8-10(7(2)9(6)12(14,15)16)21(4)11(20(8)3)13(17,18)19/h5-6,9H,1-4H3/q+1
InChIKeyFFQUBCODDQRGHK-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.65
Rot. Bonds

About 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium

1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium (PubChem CID 129069442) has the molecular formula C13H15F6N2+ and a molecular weight of 313.27 g/mol. Its IUPAC name is 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium.

Molecular Properties

Compound Name1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium
PubChem CID129069442
Molecular FormulaC13H15F6N2+
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Name1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium
SMILESCC1=c2c(n(C)c(C(F)(F)F)[n+]2C)=CC(C)C1C(F)(F)F
InChIInChI=1S/C13H15F6N2/c1-6-5-8-10(7(2)9(6)12(14,15)16)21(4)11(20(8)3)13(17,18)19/h5-6,9H,1-4H3/q+1
InChIKeyFFQUBCODDQRGHK-UHFFFAOYSA-N
XLogP1.65
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.65
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 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium?
The IUPAC name of 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium (CID 129069442) is 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium.
What is the SMILES notation for 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium?
The canonical SMILES for 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium is CC1=c2c(n(C)c(C(F)(F)F)[n+]2C)=CC(C)C1C(F)(F)F.
What is the InChIKey of 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium?
The InChIKey is FFQUBCODDQRGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N2/c1-6-5-8-10(7(2)9(6)12(14,15)16)21(4)11(20(8)3)13(17,18)19/h5-6,9H,1-4H3/q+1.
What are the key properties of 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium?
1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium has a molecular weight of 313.27 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetramethyl-2,5-bis(trifluoromethyl)-5,6-dihydrobenzimidazol-3-ium is sourced from PubChem (CID 129069442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).