1-bromo-2-(4-phenylbut-3-ynyl)benzene

C16H13Br — CID 10731831

IUPAC1-bromo-2-(4-phenylbut-3-ynyl)benzene
SMILESBrc1ccccc1CCC#Cc1ccccc1
InChIInChI=1S/C16H13Br/c17-16-13-7-6-12-15(16)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-9,12-13H,5,11H2
InChIKeySURBQELUXBIGNX-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.43
Rot. Bonds2

About 1-bromo-2-(4-phenylbut-3-ynyl)benzene

1-bromo-2-(4-phenylbut-3-ynyl)benzene (PubChem CID 10731831) has the molecular formula C16H13Br and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-bromo-2-(4-phenylbut-3-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(4-phenylbut-3-ynyl)benzene
PubChem CID10731831
Molecular FormulaC16H13Br
Molecular Weight285.18 g/mol
Exact Mass284.02
IUPAC Name1-bromo-2-(4-phenylbut-3-ynyl)benzene
SMILESBrc1ccccc1CCC#Cc1ccccc1
InChIInChI=1S/C16H13Br/c17-16-13-7-6-12-15(16)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-9,12-13H,5,11H2
InChIKeySURBQELUXBIGNX-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.43
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

4-Bromobiphenyl
CID 7101
3-Bromobiphenyl
CID 16449
4,4'-Dibromobiphenyl
CID 7110
2,2'-Dibromobiphenyl
CID 83060
2-Bromobiphenyl
CID 16329
3,3'-Dibromobiphenyl
CID 153987
2,6-Dibromobiphenyl
CID 181210
2,4-Dibromobiphenyl
CID 185748
2,4'-Dibromobiphenyl
CID 154303
2,2',6,6'-Tetrabromobiphenyl
CID 176603
2,5-Dibromobiphenyl
CID 180583
2,3-Dibromobiphenyl
CID 153878

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-phenylbut-3-ynyl)benzene?
The IUPAC name of 1-bromo-2-(4-phenylbut-3-ynyl)benzene (CID 10731831) is 1-bromo-2-(4-phenylbut-3-ynyl)benzene.
What is the SMILES notation for 1-bromo-2-(4-phenylbut-3-ynyl)benzene?
The canonical SMILES for 1-bromo-2-(4-phenylbut-3-ynyl)benzene is Brc1ccccc1CCC#Cc1ccccc1.
What is the InChIKey of 1-bromo-2-(4-phenylbut-3-ynyl)benzene?
The InChIKey is SURBQELUXBIGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br/c17-16-13-7-6-12-15(16)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-9,12-13H,5,11H2.
What are the key properties of 1-bromo-2-(4-phenylbut-3-ynyl)benzene?
1-bromo-2-(4-phenylbut-3-ynyl)benzene has a molecular weight of 285.18 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-phenylbut-3-ynyl)benzene is sourced from PubChem (CID 10731831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).