2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid

C12H11F3N2O2 — CID 646477

IUPAC2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C12H11F3N2O2/c1-2-8(10(18)19)17-9-6-4-3-5-7(9)16-11(17)12(13,14)15/h3-6,8H,2H2,1H3,(H,18,19)
InChIKeyIGFGDQDQUNNVEW-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.09
Rot. Bonds3

About 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid

2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid (PubChem CID 646477) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
PubChem CID646477
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C12H11F3N2O2/c1-2-8(10(18)19)17-9-6-4-3-5-7(9)16-11(17)12(13,14)15/h3-6,8H,2H2,1H3,(H,18,19)
InChIKeyIGFGDQDQUNNVEW-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82144650
1-propan-2-yl-2-(trifluoromethyl)benzimidazole
CID 888592
2-[2-(3-hydroxyphenyl)benzimidazol-1-yl]butanoic acid
CID 82162057
N-benzyl-N-methyl-2-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-amine
CID 71635073
2-[[(2R)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoyl]amino]benzoic acid
CID 1485409
1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985
N-[(4-methylphenyl)methyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 3715694
N-(2,4-difluorophenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 3757026
(2S)-N-(pyridin-4-ylmethyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 1485402
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid
CID 119360208
2-(2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 82144571

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
The IUPAC name of 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid (CID 646477) is 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid is CCC(C(=O)O)n1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
The InChIKey is IGFGDQDQUNNVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-2-8(10(18)19)17-9-6-4-3-5-7(9)16-11(17)12(13,14)15/h3-6,8H,2H2,1H3,(H,18,19).
What are the key properties of 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid has a molecular weight of 272.23 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 646477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).