2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid

C11H9F3N2O3 — CID 82783777

IUPAC2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CCC(F)(F)F)c2c1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)3-4-16-8-5-6(9(17)18)1-2-7(8)15-10(16)19/h1-2,5H,3-4H2,(H,15,19)(H,17,18)
InChIKeyIHUZWHLFDJOTRR-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.98
Rot. Bonds3

About 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid

2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid (PubChem CID 82783777) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid
PubChem CID82783777
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=O)n(CCC(F)(F)F)c2c1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)3-4-16-8-5-6(9(17)18)1-2-7(8)15-10(16)19/h1-2,5H,3-4H2,(H,15,19)(H,17,18)
InChIKeyIHUZWHLFDJOTRR-UHFFFAOYSA-N
XLogP1.98
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769095
3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 158875764
3-[2-(ethylsulfamoyl)ethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 106336998
3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82873640
3-(2-aminoethyl)-2-oxo-1H-benzimidazole-5-carboxamide
CID 66831552
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784397
3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783974
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784396
5-acetyl-3-hexyl-1H-benzimidazol-2-one
CID 101435534
3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784393
3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 114956383

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid (CID 82783777) is 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(=O)n(CCC(F)(F)F)c2c1.
What is the InChIKey of 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid?
The InChIKey is IHUZWHLFDJOTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)3-4-16-8-5-6(9(17)18)1-2-7(8)15-10(16)19/h1-2,5H,3-4H2,(H,15,19)(H,17,18).
What are the key properties of 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid?
2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid has a molecular weight of 274.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82783777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).