1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone

C15H10BrFN2O — CID 52911485

IUPAC1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H10BrFN2O/c1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11/h2-8H,1H3/i1D3
InChIKeyJMPMWYIQLRKJBG-FIBGUPNXSA-N
MW336.18 g/mol
LogP4.13
Rot. Bonds3

About 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone

1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone (PubChem CID 52911485) has the molecular formula C15H10BrFN2O and a molecular weight of 336.18 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone.

Molecular Properties

Compound Name1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone
PubChem CID52911485
Molecular FormulaC15H10BrFN2O
Molecular Weight336.18 g/mol
Exact Mass335.01
IUPAC Name1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone
SMILES[2H]C([2H])([2H])C(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H10BrFN2O/c1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11/h2-8H,1H3/i1D3
InChIKeyJMPMWYIQLRKJBG-FIBGUPNXSA-N
XLogP4.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone?
The IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone (CID 52911485) is 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone.
What is the SMILES notation for 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone?
The canonical SMILES for 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone is [2H]C([2H])([2H])C(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.
What is the InChIKey of 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone?
The InChIKey is JMPMWYIQLRKJBG-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H10BrFN2O/c1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11/h2-8H,1H3/i1D3.
What are the key properties of 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone?
1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone has a molecular weight of 336.18 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone is sourced from PubChem (CID 52911485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).