1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene

C16H13Br — CID 132575783

IUPAC1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
SMILESCC(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13Br/c1-13(15-9-11-16(17)12-10-15)7-8-14-5-3-2-4-6-14/h2-6,9-13H,1H3
InChIKeyZZTVBZINRYMKHR-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.60
Rot. Bonds1

About 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene

1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene (PubChem CID 132575783) has the molecular formula C16H13Br and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
PubChem CID132575783
Molecular FormulaC16H13Br
Molecular Weight285.18 g/mol
Exact Mass284.02
IUPAC Name1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
SMILESCC(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13Br/c1-13(15-9-11-16(17)12-10-15)7-8-14-5-3-2-4-6-14/h2-6,9-13H,1H3
InChIKeyZZTVBZINRYMKHR-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
CID 138911176
N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81360187
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline
CID 11371889
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
2-[4-(2-phenylethynyl)phenyl]propanenitrile
CID 138979818
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline
CID 11646828
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
4-[2-[4-(4-phenylbut-3-yn-2-yl)phenoxy]ethyl]morpholine
CID 118384322

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene?
The IUPAC name of 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene (CID 132575783) is 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene is CC(C#Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene?
The InChIKey is ZZTVBZINRYMKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br/c1-13(15-9-11-16(17)12-10-15)7-8-14-5-3-2-4-6-14/h2-6,9-13H,1H3.
What are the key properties of 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene?
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene has a molecular weight of 285.18 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene is sourced from PubChem (CID 132575783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).