4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline

C16H15BrFN — CID 139240305

IUPAC4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccc(Br)cc1)c1ccccc1F
InChIInChI=1S/C16H15BrFN/c1-2-5-16(14-6-3-4-7-15(14)18)19-13-10-8-12(17)9-11-13/h2-4,6-11,16,19H,1,5H2
InChIKeyTUXJZIDBHAREJL-UHFFFAOYSA-N
MW320.21 g/mol
LogP5.32
Rot. Bonds5

About 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline

4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline (PubChem CID 139240305) has the molecular formula C16H15BrFN and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline
PubChem CID139240305
Molecular FormulaC16H15BrFN
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC Name4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccc(Br)cc1)c1ccccc1F
InChIInChI=1S/C16H15BrFN/c1-2-5-16(14-6-3-4-7-15(14)18)19-13-10-8-12(17)9-11-13/h2-4,6-11,16,19H,1,5H2
InChIKeyTUXJZIDBHAREJL-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.21
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-Benzyl-3-bromoaniline
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N-((2-fluorophenyl)methyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline?
The IUPAC name of 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline (CID 139240305) is 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline.
What is the SMILES notation for 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline?
The canonical SMILES for 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline is C=CCC(Nc1ccc(Br)cc1)c1ccccc1F.
What is the InChIKey of 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline?
The InChIKey is TUXJZIDBHAREJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c1-2-5-16(14-6-3-4-7-15(14)18)19-13-10-8-12(17)9-11-13/h2-4,6-11,16,19H,1,5H2.
What are the key properties of 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline?
4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline has a molecular weight of 320.21 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline is sourced from PubChem (CID 139240305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).