1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine

C11H11BrFN — CID 104995612

IUPAC1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine
SMILESC#CC(NCC)c1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFN/c1-3-11(14-4-2)9-7-8(13)5-6-10(9)12/h1,5-7,11,14H,4H2,2H3
InChIKeyABWUUYHHIUXUQK-UHFFFAOYSA-N
MW256.12 g/mol
LogP2.87
Rot. Bonds3

About 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine

1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine (PubChem CID 104995612) has the molecular formula C11H11BrFN and a molecular weight of 256.12 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine
PubChem CID104995612
Molecular FormulaC11H11BrFN
Molecular Weight256.12 g/mol
Exact Mass255.01
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine
SMILESC#CC(NCC)c1cc(F)ccc1Br
InChIInChI=1S/C11H11BrFN/c1-3-11(14-4-2)9-7-8(13)5-6-10(9)12/h1,5-7,11,14H,4H2,2H3
InChIKeyABWUUYHHIUXUQK-UHFFFAOYSA-N
XLogP2.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 52.87
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-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
CID 104995389
1-(2-bromo-5-fluorophenyl)-N-ethyl-2-methylpropan-1-amine
CID 114978545
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851922
2-(2-bromo-4-fluorophenyl)-1-(2-bromo-5-fluorophenyl)-N-ethylethanamine
CID 115843155
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 81472919
N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855214
1-(2-bromo-5-fluorophenyl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051093
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(2-bromo-5-fluorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022583
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
1-(2-bromo-5-fluorophenyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107312331
N-[(2-bromo-5-fluorophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489240

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine (CID 104995612) is 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine is C#CC(NCC)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
The InChIKey is ABWUUYHHIUXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN/c1-3-11(14-4-2)9-7-8(13)5-6-10(9)12/h1,5-7,11,14H,4H2,2H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
1-(2-bromo-5-fluorophenyl)-N-ethylprop-2-yn-1-amine has a molecular weight of 256.12 g/mol, XLogP of 2.87, 3 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-ethylprop-2-yn-1-amine is sourced from PubChem (CID 104995612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).