1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine

C13H15BrFN — CID 115859654

IUPAC1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine
SMILESC#CCCC(NCC)c1cccc(F)c1Br
InChIInChI=1S/C13H15BrFN/c1-3-5-9-12(16-4-2)10-7-6-8-11(15)13(10)14/h1,6-8,12,16H,4-5,9H2,2H3
InChIKeyMOFUPAWQAKKOAA-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.65
Rot. Bonds5

About 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine

1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine (PubChem CID 115859654) has the molecular formula C13H15BrFN and a molecular weight of 284.17 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine
PubChem CID115859654
Molecular FormulaC13H15BrFN
Molecular Weight284.17 g/mol
Exact Mass283.04
IUPAC Name1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine
SMILESC#CCCC(NCC)c1cccc(F)c1Br
InChIInChI=1S/C13H15BrFN/c1-3-5-9-12(16-4-2)10-7-6-8-11(15)13(10)14/h1,6-8,12,16H,4-5,9H2,2H3
InChIKeyMOFUPAWQAKKOAA-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.65
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-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(2-bromo-3-fluorophenyl)-2-ethoxy-N-ethylethanamine
CID 105008231
N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
CID 115859311
1-(2-bromo-3-fluorophenyl)pent-4-yn-1-ol
CID 115799381
1-(2-bromo-3-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-ethylethanamine
CID 105032691
1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine
CID 107993261
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051314
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
CID 115859283
1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
CID 114887283
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115847099
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017616
1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024003

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine (CID 115859654) is 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine is C#CCCC(NCC)c1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine?
The InChIKey is MOFUPAWQAKKOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN/c1-3-5-9-12(16-4-2)10-7-6-8-11(15)13(10)14/h1,6-8,12,16H,4-5,9H2,2H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine?
1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine has a molecular weight of 284.17 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine is sourced from PubChem (CID 115859654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).