1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine

C12H15BrFN — CID 116660748

IUPAC1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN/c1-3-5-12(15-4-2)10-8-9(13)6-7-11(10)14/h3,6-8,12,15H,1,4-5H2,2H3
InChIKeyLWYVPKWWQOYIPL-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.81
Rot. Bonds5

About 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine

1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine (PubChem CID 116660748) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
PubChem CID116660748
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN/c1-3-5-12(15-4-2)10-8-9(13)6-7-11(10)14/h3,6-8,12,15H,1,4-5H2,2H3
InChIKeyLWYVPKWWQOYIPL-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.81
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

1-(5-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 114894862
1-(5-bromo-2-fluorophenyl)-N-ethyl-3-methylidenepentan-1-amine
CID 114894898
1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 115814229
1-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 114894962
1-(6-bromonaphthalen-2-yl)-N-ethylbut-3-en-1-amine
CID 115814062
1-(5-bromo-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 103049207
1-(5-bromo-2-fluorophenyl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 63528287
1-(5-bromo-2-fluorophenyl)-N-ethyl-3-methoxy-3-methylbutan-1-amine
CID 103028559
1-(5-bromo-2-fluorophenyl)-N-methylpent-4-en-1-amine
CID 114894774
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-methoxypentan-1-amine
CID 105167364
1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine
CID 116660920

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine (CID 116660748) is 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine is C=CCC(NCC)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
The InChIKey is LWYVPKWWQOYIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-3-5-12(15-4-2)10-8-9(13)6-7-11(10)14/h3,6-8,12,15H,1,4-5H2,2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine?
1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine has a molecular weight of 272.16 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 116660748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).