1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid

C14H27F3N2O3S — CID 175288173

IUPAC1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid
SMILESCC(C)CCN1C=CN(CCC(C)C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H26N2.CHF3O3S/c1-12(2)5-7-14-9-10-15(11-14)8-6-13(3)4;2-1(3,4)8(5,6)7/h9-10,12-13H,5-8,11H2,1-4H3;(H,5,6,7)
InChIKeyAVFPYGFHAVTAMQ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.52
Rot. Bonds6

About 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid

1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid (PubChem CID 175288173) has the molecular formula C14H27F3N2O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid
PubChem CID175288173
Molecular FormulaC14H27F3N2O3S
Molecular Weight360.44 g/mol
Exact Mass360.17
IUPAC Name1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid
SMILESCC(C)CCN1C=CN(CCC(C)C)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H26N2.CHF3O3S/c1-12(2)5-7-14-9-10-15(11-14)8-6-13(3)4;2-1(3,4)8(5,6)7/h9-10,12-13H,5-8,11H2,1-4H3;(H,5,6,7)
InChIKeyAVFPYGFHAVTAMQ-UHFFFAOYSA-N
XLogP3.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid (CID 175288173) is 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid is CC(C)CCN1C=CN(CCC(C)C)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is AVFPYGFHAVTAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.CHF3O3S/c1-12(2)5-7-14-9-10-15(11-14)8-6-13(3)4;2-1(3,4)8(5,6)7/h9-10,12-13H,5-8,11H2,1-4H3;(H,5,6,7).
What are the key properties of 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid?
1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 360.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methylbutyl)-2H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 175288173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).