2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol

C18H18FN3O — CID 44530220

IUPAC2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol
SMILESOc1ccc2[nH]c(-c3cccc(F)c3)nc2c1CN1CCCC1
InChIInChI=1S/C18H18FN3O/c19-13-5-3-4-12(10-13)18-20-15-6-7-16(23)14(17(15)21-18)11-22-8-1-2-9-22/h3-7,10,23H,1-2,8-9,11H2,(H,20,21)
InChIKeyJKFJPSCGJAEJPR-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.67
Rot. Bonds3

About 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol

2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol (PubChem CID 44530220) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol
PubChem CID44530220
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol
SMILESOc1ccc2[nH]c(-c3cccc(F)c3)nc2c1CN1CCCC1
InChIInChI=1S/C18H18FN3O/c19-13-5-3-4-12(10-13)18-20-15-6-7-16(23)14(17(15)21-18)11-22-8-1-2-9-22/h3-7,10,23H,1-2,8-9,11H2,(H,20,21)
InChIKeyJKFJPSCGJAEJPR-UHFFFAOYSA-N
XLogP3.67
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol?
The IUPAC name of 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol (CID 44530220) is 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol.
What is the SMILES notation for 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol?
The canonical SMILES for 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol is Oc1ccc2[nH]c(-c3cccc(F)c3)nc2c1CN1CCCC1.
What is the InChIKey of 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol?
The InChIKey is JKFJPSCGJAEJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-13-5-3-4-12(10-13)18-20-15-6-7-16(23)14(17(15)21-18)11-22-8-1-2-9-22/h3-7,10,23H,1-2,8-9,11H2,(H,20,21).
What are the key properties of 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol?
2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol has a molecular weight of 311.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-ol is sourced from PubChem (CID 44530220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).