1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

C20H14BrFN2O3 — CID 164627397

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESC[n+]1cn(CC(=O)c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C20H14FN2O3.BrH/c1-22-11-23(10-16(24)12-6-8-13(21)9-7-12)18-17(22)19(25)14-4-2-3-5-15(14)20(18)26;/h2-9,11H,10H2,1H3;1H/q+1;/p-1
InChIKeyDPEBBPWEONLROB-UHFFFAOYSA-M
MW429.25 g/mol
LogP-0.89
Rot. Bonds3

About 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 164627397) has the molecular formula C20H14BrFN2O3 and a molecular weight of 429.25 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID164627397
Molecular FormulaC20H14BrFN2O3
Molecular Weight429.25 g/mol
Exact Mass428.02
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESC[n+]1cn(CC(=O)c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C20H14FN2O3.BrH/c1-22-11-23(10-16(24)12-6-8-13(21)9-7-12)18-17(22)19(25)14-4-2-3-5-15(14)20(18)26;/h2-9,11H,10H2,1H3;1H/q+1;/p-1
InChIKeyDPEBBPWEONLROB-UHFFFAOYSA-M
XLogP-0.89
TPSA60.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 164627397) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is C[n+]1cn(CC(=O)c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is DPEBBPWEONLROB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14FN2O3.BrH/c1-22-11-23(10-16(24)12-6-8-13(21)9-7-12)18-17(22)19(25)14-4-2-3-5-15(14)20(18)26;/h2-9,11H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 429.25 g/mol, XLogP of -0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 164627397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).