2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane

C26H21BF6N2 — CID 88514846

IUPAC2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane
SMILESC=CB(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C16H11BF6.C10H10N2/c1-2-17(13-7-3-5-11(9-13)15(18,19)20)14-8-4-6-12(10-14)16(21,22)23;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h2-10H,1H2;1-7H,8H2,(H,11,12)
InChIKeyFBTIXLILKAJBQF-UHFFFAOYSA-N
MW486.27 g/mol
LogP6.06
Rot. Bonds5

About 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane

2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane (PubChem CID 88514846) has the molecular formula C26H21BF6N2 and a molecular weight of 486.27 g/mol. Its IUPAC name is 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane
PubChem CID88514846
Molecular FormulaC26H21BF6N2
Molecular Weight486.27 g/mol
Exact Mass486.17
IUPAC Name2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane
SMILESC=CB(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C16H11BF6.C10H10N2/c1-2-17(13-7-3-5-11(9-13)15(18,19)20)14-8-4-6-12(10-14)16(21,22)23;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h2-10H,1H2;1-7H,8H2,(H,11,12)
InChIKeyFBTIXLILKAJBQF-UHFFFAOYSA-N
XLogP6.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane?
The IUPAC name of 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane (CID 88514846) is 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane?
The canonical SMILES for 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane is C=CB(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane?
The InChIKey is FBTIXLILKAJBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF6.C10H10N2/c1-2-17(13-7-3-5-11(9-13)15(18,19)20)14-8-4-6-12(10-14)16(21,22)23;1-2-4-9(5-3-1)8-10-11-6-7-12-10/h2-10H,1H2;1-7H,8H2,(H,11,12).
What are the key properties of 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane?
2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane has a molecular weight of 486.27 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1H-imidazole;ethenyl-bis[3-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 88514846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).