1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole

C20H19F3N2O — CID 16996797

IUPAC1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H19F3N2O/c1-2-8-15-9-3-6-12-18(15)26-14-7-13-25-17-11-5-4-10-16(17)24-19(25)20(21,22)23/h2-6,9-12H,1,7-8,13-14H2
InChIKeyNEIISEUXPFJODN-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.25
Rot. Bonds7

About 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole

1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole (PubChem CID 16996797) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
PubChem CID16996797
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H19F3N2O/c1-2-8-15-9-3-6-12-18(15)26-14-7-13-25-17-11-5-4-10-16(17)24-19(25)20(21,22)23/h2-6,9-12H,1,7-8,13-14H2
InChIKeyNEIISEUXPFJODN-UHFFFAOYSA-N
XLogP5.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 19243390
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
2-(4-methoxyphenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001338
2-[(4-phenylphenyl)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 16987427
2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 16997505
2-(2-chlorophenyl)-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
CID 17002166
2-(3-chlorophenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 17002028
2-ethyl-1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16996414
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885072
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319
2-(2-phenylethyl)-1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16999473

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole (CID 16996797) is 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole is C=CCc1ccccc1OCCCn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The InChIKey is NEIISEUXPFJODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-2-8-15-9-3-6-12-18(15)26-14-7-13-25-17-11-5-4-10-16(17)24-19(25)20(21,22)23/h2-6,9-12H,1,7-8,13-14H2.
What are the key properties of 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole has a molecular weight of 360.38 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-prop-2-enylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 16996797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).