3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide

C29H32BrFN2O3 — CID 87461586

IUPAC3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.Fc1cccc(Nc2ccccc2)c1.[Br-]
InChIInChI=1S/C17H22NO3.C12H10FN.BrH/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h2-6,15,17H,7-12H2,1H3;1-9,14H;1H/q+1;;/p-1
InChIKeyJQVVDHRRPXBLSO-UHFFFAOYSA-M
MW555.49 g/mol
LogP2.61
Rot. Bonds6

About 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide

3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide (PubChem CID 87461586) has the molecular formula C29H32BrFN2O3 and a molecular weight of 555.49 g/mol. Its IUPAC name is 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide.

Molecular Properties

Compound Name3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
PubChem CID87461586
Molecular FormulaC29H32BrFN2O3
Molecular Weight555.49 g/mol
Exact Mass554.16
IUPAC Name3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.Fc1cccc(Nc2ccccc2)c1.[Br-]
InChIInChI=1S/C17H22NO3.C12H10FN.BrH/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h2-6,15,17H,7-12H2,1H3;1-9,14H;1H/q+1;;/p-1
InChIKeyJQVVDHRRPXBLSO-UHFFFAOYSA-M
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide?
The IUPAC name of 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide (CID 87461586) is 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide.
What is the SMILES notation for 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide?
The canonical SMILES for 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide is CC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.Fc1cccc(Nc2ccccc2)c1.[Br-].
What is the InChIKey of 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide?
The InChIKey is JQVVDHRRPXBLSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22NO3.C12H10FN.BrH/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h2-6,15,17H,7-12H2,1H3;1-9,14H;1H/q+1;;/p-1.
What are the key properties of 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide?
3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide has a molecular weight of 555.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide is sourced from PubChem (CID 87461586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).