1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole

C20H15F3N2O — CID 134102962

IUPAC1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole
SMILESC=CCOc1ccc(C#CCn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C20H15F3N2O/c1-2-14-26-16-11-9-15(10-12-16)6-5-13-25-18-8-4-3-7-17(18)24-19(25)20(21,22)23/h2-4,7-12H,1,13-14H2
InChIKeyHLXAHETZKRRAOH-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.67
Rot. Bonds4

About 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole

1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole (PubChem CID 134102962) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole
PubChem CID134102962
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole
SMILESC=CCOc1ccc(C#CCn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C20H15F3N2O/c1-2-14-26-16-11-9-15(10-12-16)6-5-13-25-18-8-4-3-7-17(18)24-19(25)20(21,22)23/h2-4,7-12H,1,13-14H2
InChIKeyHLXAHETZKRRAOH-UHFFFAOYSA-N
XLogP4.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole (CID 134102962) is 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole is C=CCOc1ccc(C#CCn2c(C(F)(F)F)nc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole?
The InChIKey is HLXAHETZKRRAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O/c1-2-14-26-16-11-9-15(10-12-16)6-5-13-25-18-8-4-3-7-17(18)24-19(25)20(21,22)23/h2-4,7-12H,1,13-14H2.
What are the key properties of 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole?
1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole has a molecular weight of 356.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-prop-2-enoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 134102962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).