1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide

C20H15BrFN2O+ — CID 126958306

IUPAC1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(F)cc1
InChIInChI=1S/C20H14FN2O.BrH/c21-17-9-7-14(8-10-17)18(24)13-23-12-2-4-16-6-5-15-3-1-11-22-19(15)20(16)23;/h1-12H,13H2;1H/q+1;
InChIKeyPSLAMDQXSGAYSH-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.28
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide

1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126958306) has the molecular formula C20H15BrFN2O+ and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126958306
Molecular FormulaC20H15BrFN2O+
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Name1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(F)cc1
InChIInChI=1S/C20H14FN2O.BrH/c21-17-9-7-14(8-10-17)18(24)13-23-12-2-4-16-6-5-15-3-1-11-22-19(15)20(16)23;/h1-12H,13H2;1H/q+1;
InChIKeyPSLAMDQXSGAYSH-UHFFFAOYSA-N
XLogP4.28
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 45051067
1-(3-fluorophenyl)-2-quinolin-8-yloxyethanone
CID 43226497
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
CID 118856709
1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
CID 87921184
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1-(4-fluorophenyl)-2-[1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]ethanone
CID 86780789
carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium
CID 145493794
2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
CID 172746376
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide (CID 126958306) is 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide is Br.O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is PSLAMDQXSGAYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O.BrH/c21-17-9-7-14(8-10-17)18(24)13-23-12-2-4-16-6-5-15-3-1-11-22-19(15)20(16)23;/h1-12H,13H2;1H/q+1;.
What are the key properties of 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 398.26 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126958306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).