3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid

C11H7F5N2O2 — CID 87382828

IUPAC3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid
SMILESCn1c(C(F)(F)C(F)(F)F)nc2cccc(C(=O)O)c21
InChIInChI=1S/C11H7F5N2O2/c1-18-7-5(8(19)20)3-2-4-6(7)17-9(18)10(12,13)11(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyRFEASJSANKTTIL-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.93
Rot. Bonds2

About 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid

3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid (PubChem CID 87382828) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid
PubChem CID87382828
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Name3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid
SMILESCn1c(C(F)(F)C(F)(F)F)nc2cccc(C(=O)O)c21
InChIInChI=1S/C11H7F5N2O2/c1-18-7-5(8(19)20)3-2-4-6(7)17-9(18)10(12,13)11(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyRFEASJSANKTTIL-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Gsk-2636771
CID 56949517
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CID 4712703
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CID 646135
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
2-(1H-1,3-benzodiazol-1-yl)benzoic acid
CID 703493
2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acid
CID 654080
1H-benzimidazole-4-carboxylic acid
CID 2771758
1-Methyl-1H-benzimidazole-5-carboxylic acid
CID 4913063
1-Phenyl-1H-benzoimidazole-5-carboxylic acid
CID 5328468
Methyl 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylate
CID 492679
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid (CID 87382828) is 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid is Cn1c(C(F)(F)C(F)(F)F)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid?
The InChIKey is RFEASJSANKTTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-18-7-5(8(19)20)3-2-4-6(7)17-9(18)10(12,13)11(14,15)16/h2-4H,1H3,(H,19,20).
What are the key properties of 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid?
3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid has a molecular weight of 294.18 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 87382828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).