4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole

C12H12BrF2N3 — CID 171842001

IUPAC4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole
SMILESFC1(F)CCN(c2nc3c(Br)cccc3[nH]2)CC1
InChIInChI=1S/C12H12BrF2N3/c13-8-2-1-3-9-10(8)17-11(16-9)18-6-4-12(14,15)5-7-18/h1-3H,4-7H2,(H,16,17)
InChIKeyBBAORGXXBHSAJO-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.56
Rot. Bonds1

About 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole

4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole (PubChem CID 171842001) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole
PubChem CID171842001
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole
SMILESFC1(F)CCN(c2nc3c(Br)cccc3[nH]2)CC1
InChIInChI=1S/C12H12BrF2N3/c13-8-2-1-3-9-10(8)17-11(16-9)18-6-4-12(14,15)5-7-18/h1-3H,4-7H2,(H,16,17)
InChIKeyBBAORGXXBHSAJO-UHFFFAOYSA-N
XLogP3.56
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole?
The IUPAC name of 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole (CID 171842001) is 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole?
The canonical SMILES for 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole is FC1(F)CCN(c2nc3c(Br)cccc3[nH]2)CC1.
What is the InChIKey of 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole?
The InChIKey is BBAORGXXBHSAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c13-8-2-1-3-9-10(8)17-11(16-9)18-6-4-12(14,15)5-7-18/h1-3H,4-7H2,(H,16,17).
What are the key properties of 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole?
4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole has a molecular weight of 316.15 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 171842001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).