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

C13H17BrFN — CID 115815047

IUPAC1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFN/c1-3-5-13(16-8-4-2)11-9-10(15)6-7-12(11)14/h3,6-7,9,13,16H,1,4-5,8H2,2H3
InChIKeyCZDAGOBDSYTRIE-UHFFFAOYSA-N
MW286.19 g/mol
LogP4.20
Rot. Bonds6

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

1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine (PubChem CID 115815047) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine
PubChem CID115815047
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFN/c1-3-5-13(16-8-4-2)11-9-10(15)6-7-12(11)14/h3,6-7,9,13,16H,1,4-5,8H2,2H3
InChIKeyCZDAGOBDSYTRIE-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 54.20
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-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 115814229
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
1-(2-bromo-5-fluorophenyl)-3-ethyl-N-propylheptan-1-amine
CID 115806713
1-(2-fluoro-5-methylphenyl)-N-propylbut-3-en-1-amine
CID 116660920
1-(4-chloro-2-fluorophenyl)-N-propylbut-3-en-1-amine
CID 63081783
N-[1-(2-bromo-5-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63529110
1-(5-fluoro-1-benzofuran-2-yl)-N-propylbut-3-en-1-amine
CID 114731017
1-(2-bromo-5-fluorophenyl)-N-methylpent-4-en-1-amine
CID 104987330
N-[1-(2-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025657
1-(5-fluoro-3-pyridinyl)-N-propylbut-3-en-1-amine
CID 116661087
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine (CID 115815047) is 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine?
The InChIKey is CZDAGOBDSYTRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-3-5-13(16-8-4-2)11-9-10(15)6-7-12(11)14/h3,6-7,9,13,16H,1,4-5,8H2,2H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine?
1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine has a molecular weight of 286.19 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 115815047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).