methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid

C13H16BF3N2O — CID 70965481

IUPACmethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid
SMILESCB(O)CCCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C13H16BF3N2O/c1-14(20)8-4-5-9-19-11-7-3-2-6-10(11)18-12(19)13(15,16)17/h2-3,6-7,20H,4-5,8-9H2,1H3
InChIKeyAQBXINYXRHFHHQ-UHFFFAOYSA-N
MW284.09 g/mol
LogP3.45
Rot. Bonds5

About methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid

methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid (PubChem CID 70965481) has the molecular formula C13H16BF3N2O and a molecular weight of 284.09 g/mol. Its IUPAC name is methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid
PubChem CID70965481
Molecular FormulaC13H16BF3N2O
Molecular Weight284.09 g/mol
Exact Mass284.13
IUPAC Namemethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid
SMILESCB(O)CCCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C13H16BF3N2O/c1-14(20)8-4-5-9-19-11-7-3-2-6-10(11)18-12(19)13(15,16)17/h2-3,6-7,20H,4-5,8-9H2,1H3
InChIKeyAQBXINYXRHFHHQ-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
N,N-diethyl-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 977171
4-(2-tert-butylbenzimidazol-1-yl)butan-1-amine
CID 82144558
2-[2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzimidazol-1-yl]ethanol
CID 2772843
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753
3-[2-(2-methylbutan-2-yl)benzimidazol-1-yl]propanoic acid
CID 62677103
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid?
The IUPAC name of methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid (CID 70965481) is methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid.
What is the SMILES notation for methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid?
The canonical SMILES for methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid is CB(O)CCCCn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid?
The InChIKey is AQBXINYXRHFHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF3N2O/c1-14(20)8-4-5-9-19-11-7-3-2-6-10(11)18-12(19)13(15,16)17/h2-3,6-7,20H,4-5,8-9H2,1H3.
What are the key properties of methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid?
methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid has a molecular weight of 284.09 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid is sourced from PubChem (CID 70965481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).