2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole

C13H15BrFN3 — CID 103295605

IUPAC2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole
SMILESFc1ccc2nc(N3CCC(CBr)CC3)[nH]c2c1
InChIInChI=1S/C13H15BrFN3/c14-8-9-3-5-18(6-4-9)13-16-11-2-1-10(15)7-12(11)17-13/h1-2,7,9H,3-6,8H2,(H,16,17)
InChIKeyXLOFFONDLHTQFI-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.31
Rot. Bonds2

About 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole

2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole (PubChem CID 103295605) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole
PubChem CID103295605
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole
SMILESFc1ccc2nc(N3CCC(CBr)CC3)[nH]c2c1
InChIInChI=1S/C13H15BrFN3/c14-8-9-3-5-18(6-4-9)13-16-11-2-1-10(15)7-12(11)17-13/h1-2,7,9H,3-6,8H2,(H,16,17)
InChIKeyXLOFFONDLHTQFI-UHFFFAOYSA-N
XLogP3.31
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-pyrrolidin-1-yl-1H-benzimidazole
CID 142734957
1-(6-fluoro-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 84614259
2-[2-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole
CID 103295609
6-fluoro-2-(4-pyrrolidin-2-ylpiperidin-1-yl)-1H-benzimidazole
CID 103295247
[1-(6-fluoro-1H-benzimidazol-2-yl)azepan-2-yl]methanol
CID 103295426
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-fluoro-1H-benzimidazol-2-amine
CID 103294732
6-bromo-2-piperazin-1-yl-1H-benzimidazole
CID 82563523
3-amino-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 107325189
1-(1H-benzimidazol-2-yl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 122176153
ethyl 1-(6-bromo-1H-benzimidazol-2-yl)piperidine-4-carboxylate
CID 82563531
5-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-2-methoxy-1H-imidazo[4,5-b]pyridine
CID 141372570
2-[4-(bromomethyl)piperidin-1-yl]-5-fluoropyridine
CID 80668710

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole (CID 103295605) is 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole is Fc1ccc2nc(N3CCC(CBr)CC3)[nH]c2c1.
What is the InChIKey of 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole?
The InChIKey is XLOFFONDLHTQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c14-8-9-3-5-18(6-4-9)13-16-11-2-1-10(15)7-12(11)17-13/h1-2,7,9H,3-6,8H2,(H,16,17).
What are the key properties of 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole?
2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole has a molecular weight of 312.19 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)piperidin-1-yl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 103295605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).