2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole

C25H25FN2O — CID 16998729

IUPAC2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole
SMILESCC(C)(C)c1ccc(OCc2nc3ccccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C25H25FN2O/c1-25(2,3)19-12-14-20(15-13-19)29-17-24-27-22-10-6-7-11-23(22)28(24)16-18-8-4-5-9-21(18)26/h4-15H,16-17H2,1-3H3
InChIKeyJTVCEBCXJQDSAI-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.10
Rot. Bonds5

About 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole

2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole (PubChem CID 16998729) has the molecular formula C25H25FN2O and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole
PubChem CID16998729
Molecular FormulaC25H25FN2O
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole
SMILESCC(C)(C)c1ccc(OCc2nc3ccccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C25H25FN2O/c1-25(2,3)19-12-14-20(15-13-19)29-17-24-27-22-10-6-7-11-23(22)28(24)16-18-8-4-5-9-21(18)26/h4-15H,16-17H2,1-3H3
InChIKeyJTVCEBCXJQDSAI-UHFFFAOYSA-N
XLogP6.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
CID 16998746
1-[(2-fluorophenyl)methyl]-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878085
1-[(2-methoxyphenyl)methyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998195
2-[(4-tert-butylphenoxy)methyl]-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16998750
2-[(4-tert-butylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879409
2-[(4-chlorophenoxy)methyl]-1-[(2,4-dichlorophenyl)methyl]benzimidazole
CID 3789114
2-[(4-ethylphenoxy)methyl]-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 16998336
1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997320
1-[(4-tert-butylphenyl)methyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997714
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
1-[(2-fluorophenyl)methyl]-2-(naphthalen-1-ylmethyl)benzimidazole
CID 4631818

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole (CID 16998729) is 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole is CC(C)(C)c1ccc(OCc2nc3ccccc3n2Cc2ccccc2F)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole?
The InChIKey is JTVCEBCXJQDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O/c1-25(2,3)19-12-14-20(15-13-19)29-17-24-27-22-10-6-7-11-23(22)28(24)16-18-8-4-5-9-21(18)26/h4-15H,16-17H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole?
2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole has a molecular weight of 388.49 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole is sourced from PubChem (CID 16998729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).