1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide

C20H22BrFN4O — CID 15085987

IUPAC1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
SMILESO=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(-c2ccccc2F)cc1.[Br-]
InChIInChI=1S/C20H22FN4O.BrH/c21-19-4-2-1-3-18(19)16-5-7-17(8-6-16)20(26)9-25-13-22-10-23(14-25)12-24(11-22)15-25;/h1-8H,9-15H2;1H/q+1;/p-1
InChIKeyFVEIYPRKSBJBLT-UHFFFAOYSA-M
MW433.33 g/mol
LogP-0.81
Rot. Bonds4

About 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide

1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide (PubChem CID 15085987) has the molecular formula C20H22BrFN4O and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
PubChem CID15085987
Molecular FormulaC20H22BrFN4O
Molecular Weight433.33 g/mol
Exact Mass432.10
IUPAC Name1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
SMILESO=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(-c2ccccc2F)cc1.[Br-]
InChIInChI=1S/C20H22FN4O.BrH/c21-19-4-2-1-3-18(19)16-5-7-17(8-6-16)20(26)9-25-13-22-10-23(14-25)12-24(11-22)15-25;/h1-8H,9-15H2;1H/q+1;/p-1
InChIKeyFVEIYPRKSBJBLT-UHFFFAOYSA-M
XLogP-0.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 163430114
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(E)-3-[4-(2-fluorophenyl)phenyl]pent-2-enoic acid
CID 82544074
(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid
CID 21437942
1-[4-(3-fluoro-2-methylphenyl)phenyl]propan-1-one
CID 115502807
1-[4-(2-fluorophenyl)phenyl]-2-hydroxyiminopropan-1-one
CID 6710921
dichloromethane;1-fluoro-2-phenylbenzene
CID 174471910
2-[3-[4-(2-fluorophenyl)phenyl]but-2-enyl]isoindole-1,3-dione
CID 54254618
4-(2-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylbenzamide
CID 91788116
2-amino-3-[4-(2-fluorophenyl)phenyl]propanoic acid;hydrochloride
CID 118157927
1-[4-(2-fluorophenyl)phenyl]-3-methylbutan-2-one
CID 82541250

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The IUPAC name of 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide (CID 15085987) is 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide.
What is the SMILES notation for 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The canonical SMILES for 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide is O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(-c2ccccc2F)cc1.[Br-].
What is the InChIKey of 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The InChIKey is FVEIYPRKSBJBLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FN4O.BrH/c21-19-4-2-1-3-18(19)16-5-7-17(8-6-16)20(26)9-25-13-22-10-23(14-25)12-24(11-22)15-25;/h1-8H,9-15H2;1H/q+1;/p-1.
What are the key properties of 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide has a molecular weight of 433.33 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)phenyl]-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide is sourced from PubChem (CID 15085987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).