1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine

C12H15BrFN — CID 115814229

IUPAC1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFN/c1-3-5-12(15-4-2)10-7-6-9(14)8-11(10)13/h3,6-8,12,15H,1,4-5H2,2H3
InChIKeyRKKWQQADGAAPCH-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.81
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine

1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine (PubChem CID 115814229) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine
PubChem CID115814229
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFN/c1-3-5-12(15-4-2)10-7-6-9(14)8-11(10)13/h3,6-8,12,15H,1,4-5H2,2H3
InChIKeyRKKWQQADGAAPCH-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-ethylbut-3-en-1-amine
CID 116660748
1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine
CID 115815047
1-(2-bromo-4-fluorophenyl)-2-cyclopentyl-N-ethylethanamine
CID 115847237
1-(2,4-dibromophenyl)-N-ethylpent-4-en-1-amine
CID 107945979
1-(2-bromo-4-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846745
1-(2-bromo-4-fluorophenyl)-2-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 115848907
1-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-N-ethylethanamine
CID 115830230
N-[(2-bromo-4-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 43488718
1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine
CID 115806017
1-(2-bromo-4-fluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 115854269
1-(2-bromo-4-fluorophenyl)-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 115839964
1-(2-bromo-4-fluorophenyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107309221

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine (CID 115814229) is 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine is C=CCC(NCC)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine?
The InChIKey is RKKWQQADGAAPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-3-5-12(15-4-2)10-7-6-9(14)8-11(10)13/h3,6-8,12,15H,1,4-5H2,2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine?
1-(2-bromo-4-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-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 115814229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).