1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole

C21H23F3N2O — CID 16996795

IUPAC1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
SMILESCc1ccc(C(C)C)c(OCCCn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C21H23F3N2O/c1-14(2)16-10-9-15(3)13-19(16)27-12-6-11-26-18-8-5-4-7-17(18)25-20(26)21(22,23)24/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyIPEFAESPANQJDY-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.96
Rot. Bonds6

About 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole

1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole (PubChem CID 16996795) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
PubChem CID16996795
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
SMILESCc1ccc(C(C)C)c(OCCCn2c(C(F)(F)F)nc3ccccc32)c1
InChIInChI=1S/C21H23F3N2O/c1-14(2)16-10-9-15(3)13-19(16)27-12-6-11-26-18-8-5-4-7-17(18)25-20(26)21(22,23)24/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyIPEFAESPANQJDY-UHFFFAOYSA-N
XLogP5.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.96
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-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
1-(5-methyl-2-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 17028438
(2S)-1-(5-methyl-2-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 40547431
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
(1S)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 92716850
(5-methyl-2-propan-2-ylphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3803052
2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propan-2-ol
CID 19242272
2-(2-methylphenyl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879213
2-(3-bromophenyl)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazole
CID 18879111
2-ethyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996412
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879368
[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995164

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole (CID 16996795) is 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole is Cc1ccc(C(C)C)c(OCCCn2c(C(F)(F)F)nc3ccccc32)c1.
What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
The InChIKey is IPEFAESPANQJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-14(2)16-10-9-15(3)13-19(16)27-12-6-11-26-18-8-5-4-7-17(18)25-20(26)21(22,23)24/h4-5,7-10,13-14H,6,11-12H2,1-3H3.
What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole?
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole has a molecular weight of 376.42 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 16996795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).