2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole

C21H28BF3N2O2 — CID 123759420

IUPAC2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole
SMILESC/C(=C\C/C=C(\C)c1nc2c([nH]1)CCC(C(F)(F)F)=C2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H28BF3N2O2/c1-13(8-7-9-14(2)22-28-19(3,4)20(5,6)29-22)18-26-16-11-10-15(21(23,24)25)12-17(16)27-18/h8-9,12H,7,10-11H2,1-6H3,(H,26,27)/b13-8+,14-9+
InChIKeyXKAYIDJYQKUNGM-UQNWOCKMSA-N
MW408.27 g/mol
LogP5.67
Rot. Bonds4

About 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole

2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole (PubChem CID 123759420) has the molecular formula C21H28BF3N2O2 and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole
PubChem CID123759420
Molecular FormulaC21H28BF3N2O2
Molecular Weight408.27 g/mol
Exact Mass408.22
IUPAC Name2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole
SMILESC/C(=C\C/C=C(\C)c1nc2c([nH]1)CCC(C(F)(F)F)=C2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H28BF3N2O2/c1-13(8-7-9-14(2)22-28-19(3,4)20(5,6)29-22)18-26-16-11-10-15(21(23,24)25)12-17(16)27-18/h8-9,12H,7,10-11H2,1-6H3,(H,26,27)/b13-8+,14-9+
InChIKeyXKAYIDJYQKUNGM-UQNWOCKMSA-N
XLogP5.67
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole?
The IUPAC name of 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole (CID 123759420) is 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole.
What is the SMILES notation for 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole?
The canonical SMILES for 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole is C/C(=C\C/C=C(\C)c1nc2c([nH]1)CCC(C(F)(F)F)=C2)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole?
The InChIKey is XKAYIDJYQKUNGM-UQNWOCKMSA-N. The full InChI is InChI=1S/C21H28BF3N2O2/c1-13(8-7-9-14(2)22-28-19(3,4)20(5,6)29-22)18-26-16-11-10-15(21(23,24)25)12-17(16)27-18/h8-9,12H,7,10-11H2,1-6H3,(H,26,27)/b13-8+,14-9+.
What are the key properties of 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole?
2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole has a molecular weight of 408.27 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5Z)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,5-dien-2-yl]-5-(trifluoromethyl)-6,7-dihydro-1H-benzimidazole is sourced from PubChem (CID 123759420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).