3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid

C11H10F2N2O3 — CID 106176228

IUPAC3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CC(F)(F)CO)c12
InChIInChI=1S/C11H10F2N2O3/c12-11(13,5-16)4-15-6-14-8-3-1-2-7(9(8)15)10(17)18/h1-3,6,16H,4-5H2,(H,17,18)
InChIKeyVCPPDJHBNAWLDK-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.36
Rot. Bonds4

About 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid

3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid (PubChem CID 106176228) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid
PubChem CID106176228
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CC(F)(F)CO)c12
InChIInChI=1S/C11H10F2N2O3/c12-11(13,5-16)4-15-6-14-8-3-1-2-7(9(8)15)10(17)18/h1-3,6,16H,4-5H2,(H,17,18)
InChIKeyVCPPDJHBNAWLDK-UHFFFAOYSA-N
XLogP1.36
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid (CID 106176228) is 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(CC(F)(F)CO)c12.
What is the InChIKey of 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid?
The InChIKey is VCPPDJHBNAWLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c12-11(13,5-16)4-15-6-14-8-3-1-2-7(9(8)15)10(17)18/h1-3,6,16H,4-5H2,(H,17,18).
What are the key properties of 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid?
3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid has a molecular weight of 256.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106176228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).