1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole

C21H23F3N2O — CID 16996825

IUPAC1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
SMILESCC(C)c1ccccc1OCCCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H23F3N2O/c1-15(2)16-9-3-6-12-19(16)27-14-8-7-13-26-18-11-5-4-10-17(18)25-20(26)21(22,23)24/h3-6,9-12,15H,7-8,13-14H2,1-2H3
InChIKeyGYNMOZQVXWJTMZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP6.04
Rot. Bonds7

About 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole

1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole (PubChem CID 16996825) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
PubChem CID16996825
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
SMILESCC(C)c1ccccc1OCCCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H23F3N2O/c1-15(2)16-9-3-6-12-19(16)27-14-8-7-13-26-18-11-5-4-10-17(18)25-20(26)21(22,23)24/h3-6,9-12,15H,7-8,13-14H2,1-2H3
InChIKeyGYNMOZQVXWJTMZ-UHFFFAOYSA-N
XLogP6.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
2-(4-fluorophenyl)-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 19243170
2-benzhydryl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16987294
2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16995610
phenyl-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methanol
CID 16995165
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996797
1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 11496073
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 17001614
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
2-(3-methylphenyl)-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 17000802
2-fluoro-N-[[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007837

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole (CID 16996825) is 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole is CC(C)c1ccccc1OCCCCn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole?
The InChIKey is GYNMOZQVXWJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-15(2)16-9-3-6-12-19(16)27-14-8-7-13-26-18-11-5-4-10-17(18)25-20(26)21(22,23)24/h3-6,9-12,15H,7-8,13-14H2,1-2H3.
What are the key properties of 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole?
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole has a molecular weight of 376.42 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 16996825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).