3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid

C12H9F3N2O2 — CID 114159548

IUPAC3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(C3(C(F)(F)F)CC3)c12
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)11(4-5-11)17-6-16-8-3-1-2-7(9(8)17)10(18)19/h1-3,6H,4-5H2,(H,18,19)
InChIKeyZVUDZARFZVOIEA-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.79
Rot. Bonds2

About 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid

3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid (PubChem CID 114159548) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid
PubChem CID114159548
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(C3(C(F)(F)F)CC3)c12
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)11(4-5-11)17-6-16-8-3-1-2-7(9(8)17)10(18)19/h1-3,6H,4-5H2,(H,18,19)
InChIKeyZVUDZARFZVOIEA-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid (CID 114159548) is 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(C3(C(F)(F)F)CC3)c12.
What is the InChIKey of 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid?
The InChIKey is ZVUDZARFZVOIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)11(4-5-11)17-6-16-8-3-1-2-7(9(8)17)10(18)19/h1-3,6H,4-5H2,(H,18,19).
What are the key properties of 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid?
3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(trifluoromethyl)cyclopropyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 114159548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).