1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine

C12H13BrFN — CID 114887283

IUPAC1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFN/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h1,5,7-8,11,15H,4,6H2,2H3
InChIKeyBQHNPCYSGLZYKU-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.26
Rot. Bonds4

About 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine

1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 114887283) has the molecular formula C12H13BrFN and a molecular weight of 270.14 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
PubChem CID114887283
Molecular FormulaC12H13BrFN
Molecular Weight270.14 g/mol
Exact Mass269.02
IUPAC Name1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1c(F)cccc1Br
InChIInChI=1S/C12H13BrFN/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h1,5,7-8,11,15H,4,6H2,2H3
InChIKeyBQHNPCYSGLZYKU-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methoxyethanamine
CID 114887178
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
1-(2-bromo-6-fluorophenyl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 114559964
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
CID 62234979
1-(2-bromo-6-fluorophenyl)-2-cyclobutyl-N-ethylethanamine
CID 114887295
N-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-yn-1-amine
CID 114977670
1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 115859654
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 114887240
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(1,3-thiazol-5-yl)ethanamine
CID 114887192
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine (CID 114887283) is 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is BQHNPCYSGLZYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN/c1-3-6-11(15-4-2)12-9(13)7-5-8-10(12)14/h1,5,7-8,11,15H,4,6H2,2H3.
What are the key properties of 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine?
1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 270.14 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 114887283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).