1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one

C17H15BrFNO2 — CID 123817992

IUPAC1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one
SMILESO=C(C/C=N/c1ccc(OCC[18F])cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrFNO2/c18-14-3-1-13(2-4-14)17(21)9-11-20-15-5-7-16(8-6-15)22-12-10-19/h1-8,11H,9-10,12H2/b20-11+/i19-1
InChIKeyQXNJCTVETDGQRS-DABRUKJPSA-N
MW363.22 g/mol
LogP4.77
Rot. Bonds7

About 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one

1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one (PubChem CID 123817992) has the molecular formula C17H15BrFNO2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one
PubChem CID123817992
Molecular FormulaC17H15BrFNO2
Molecular Weight363.22 g/mol
Exact Mass362.03
IUPAC Name1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one
SMILESO=C(C/C=N/c1ccc(OCC[18F])cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrFNO2/c18-14-3-1-13(2-4-14)17(21)9-11-20-15-5-7-16(8-6-15)22-12-10-19/h1-8,11H,9-10,12H2/b20-11+/i19-1
InChIKeyQXNJCTVETDGQRS-DABRUKJPSA-N
XLogP4.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-hydroxypropoxy)phenyl]imino-1-phenylpropan-1-one
CID 123927854
1-(4-bromophenyl)-3-(3-hydroxyphenyl)iminopropan-1-one
CID 4131664
1-(4-bromophenyl)-3-hydroxyiminopropan-1-one
CID 173446959
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
1-(4-chlorophenyl)-3-(4-hydroxyphenyl)iminopropan-1-one
CID 3564747
3-(4-bromophenoxy)-1-pyridin-4-ylpropan-1-one
CID 54971367
1-(4-bromophenyl)-3-(2-methoxyphenyl)iminopropan-1-one
CID 6921941
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
2-bromo-1-[4-(2-fluoroethoxy)phenyl]propan-1-one
CID 102547206
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
N-tert-butyl-4-(2-fluoroethoxy)benzamide
CID 130197731
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one (CID 123817992) is 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one is O=C(C/C=N/c1ccc(OCC[18F])cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one?
The InChIKey is QXNJCTVETDGQRS-DABRUKJPSA-N. The full InChI is InChI=1S/C17H15BrFNO2/c18-14-3-1-13(2-4-14)17(21)9-11-20-15-5-7-16(8-6-15)22-12-10-19/h1-8,11H,9-10,12H2/b20-11+/i19-1.
What are the key properties of 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one?
1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one has a molecular weight of 363.22 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(2-(18F)fluoroethoxy)phenyl]iminopropan-1-one is sourced from PubChem (CID 123817992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).