methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate

C13H13F3N2O2 — CID 56791848

IUPACmethyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C13H13F3N2O2/c1-20-11(19)7-4-8-18-10-6-3-2-5-9(10)17-12(18)13(14,15)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyLUAFRCFWDYZTFY-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate

methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate (PubChem CID 56791848) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
PubChem CID56791848
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Namemethyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C13H13F3N2O2/c1-20-11(19)7-4-8-18-10-6-3-2-5-9(10)17-12(18)13(14,15)16/h2-3,5-6H,4,7-8H2,1H3
InChIKeyLUAFRCFWDYZTFY-UHFFFAOYSA-N
XLogP3.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[6-hydroxy-2-(trifluoromethyl)benzimidazol-1-yl]propanoate
CID 129320176
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]butyl]borinic acid
CID 70965481
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
2-phenoxy-N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]acetamide
CID 53063129
3-methyl-N'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]butanehydrazide
CID 9417778
N,N-diethyl-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 977171
methyl 2-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]acetate
CID 79475042
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29348413

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate?
The IUPAC name of methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate (CID 56791848) is methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate is COC(=O)CCCn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate?
The InChIKey is LUAFRCFWDYZTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-20-11(19)7-4-8-18-10-6-3-2-5-9(10)17-12(18)13(14,15)16/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate?
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate has a molecular weight of 286.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate is sourced from PubChem (CID 56791848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).