4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole

C20H20BrF3N4 — CID 25105248

IUPAC4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
SMILESFC(F)(F)c1cccc(N2CCN(CCc3cc(Br)c4nc[nH]c4c3)CC2)c1
InChIInChI=1S/C20H20BrF3N4/c21-17-10-14(11-18-19(17)26-13-25-18)4-5-27-6-8-28(9-7-27)16-3-1-2-15(12-16)20(22,23)24/h1-3,10-13H,4-9H2,(H,25,26)
InChIKeyGQNHHRRYMYSEDV-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.71
Rot. Bonds4

About 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole

4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole (PubChem CID 25105248) has the molecular formula C20H20BrF3N4 and a molecular weight of 453.31 g/mol. Its IUPAC name is 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
PubChem CID25105248
Molecular FormulaC20H20BrF3N4
Molecular Weight453.31 g/mol
Exact Mass452.08
IUPAC Name4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
SMILESFC(F)(F)c1cccc(N2CCN(CCc3cc(Br)c4nc[nH]c4c3)CC2)c1
InChIInChI=1S/C20H20BrF3N4/c21-17-10-14(11-18-19(17)26-13-25-18)4-5-27-6-8-28(9-7-27)16-3-1-2-15(12-16)20(22,23)24/h1-3,10-13H,4-9H2,(H,25,26)
InChIKeyGQNHHRRYMYSEDV-UHFFFAOYSA-N
XLogP4.71
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
The IUPAC name of 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole (CID 25105248) is 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole.
What is the SMILES notation for 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
The canonical SMILES for 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole is FC(F)(F)c1cccc(N2CCN(CCc3cc(Br)c4nc[nH]c4c3)CC2)c1.
What is the InChIKey of 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
The InChIKey is GQNHHRRYMYSEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N4/c21-17-10-14(11-18-19(17)26-13-25-18)4-5-27-6-8-28(9-7-27)16-3-1-2-15(12-16)20(22,23)24/h1-3,10-13H,4-9H2,(H,25,26).
What are the key properties of 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole has a molecular weight of 453.31 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole is sourced from PubChem (CID 25105248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).