1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine

C10H9BrFN — CID 114977875

IUPAC1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(F)c1Br
InChIInChI=1S/C10H9BrFN/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h1,3,5-6,9H,4,13H2
InChIKeyOCOJMOIBMJJHJB-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.61
Rot. Bonds2

About 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine

1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine (PubChem CID 114977875) has the molecular formula C10H9BrFN and a molecular weight of 242.09 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine
PubChem CID114977875
Molecular FormulaC10H9BrFN
Molecular Weight242.09 g/mol
Exact Mass240.99
IUPAC Name1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(F)c1Br
InChIInChI=1S/C10H9BrFN/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h1,3,5-6,9H,4,13H2
InChIKeyOCOJMOIBMJJHJB-UHFFFAOYSA-N
XLogP2.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 52.61
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-3-methylphenyl)but-3-yn-1-amine
CID 107984695
(1R)-1-(2-bromo-3-fluorophenyl)propane-1,3-diamine
CID 130889083
(2R)-2-amino-2-(2-bromo-3-fluorophenyl)ethanol;hydrochloride
CID 171224063
1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 104992921
1-(2-bromo-3-fluorophenyl)pent-4-yn-1-ol
CID 115799381
1-(2-bromo-3-fluorophenyl)-3-ethylpentan-1-amine
CID 105028423
1-(2-bromo-3-fluorophenyl)pent-4-en-1-amine
CID 104987731
1-(2,3-dichlorophenyl)but-3-yn-1-amine
CID 87596872
3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
CID 116606718
1-(2-bromo-3-fluorophenyl)-2-(4-ethylphenyl)ethanamine
CID 115803766
1-(2-bromo-3-fluorophenyl)nonan-1-amine
CID 115835760
(1S)-1-(2-bromo-3-fluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171247886

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine (CID 114977875) is 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine is C#CCC(N)c1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine?
The InChIKey is OCOJMOIBMJJHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h1,3,5-6,9H,4,13H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine?
1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine has a molecular weight of 242.09 g/mol, XLogP of 2.61, 2 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)but-3-yn-1-amine is sourced from PubChem (CID 114977875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).