1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene

C16H13Br — CID 88812919

IUPAC1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene
SMILESCC(=C=CBr)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H13Br/c1-13(11-12-17)15-9-5-6-10-16(15)14-7-3-2-4-8-14/h2-10,12H,1H3
InChIKeyFRWJTLRHXMVUSJ-UHFFFAOYSA-N
MW285.18 g/mol
LogP5.26
Rot. Bonds2

About 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene

1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene (PubChem CID 88812919) has the molecular formula C16H13Br and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene.

Molecular Properties

Compound Name1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene
PubChem CID88812919
Molecular FormulaC16H13Br
Molecular Weight285.18 g/mol
Exact Mass284.02
IUPAC Name1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene
SMILESCC(=C=CBr)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H13Br/c1-13(11-12-17)15-9-5-6-10-16(15)14-7-3-2-4-8-14/h2-10,12H,1H3
InChIKeyFRWJTLRHXMVUSJ-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.18
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene?
The IUPAC name of 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene (CID 88812919) is 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene.
What is the SMILES notation for 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene?
The canonical SMILES for 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene is CC(=C=CBr)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene?
The InChIKey is FRWJTLRHXMVUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br/c1-13(11-12-17)15-9-5-6-10-16(15)14-7-3-2-4-8-14/h2-10,12H,1H3.
What are the key properties of 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene?
1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene has a molecular weight of 285.18 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobuta-2,3-dien-2-yl)-2-phenylbenzene is sourced from PubChem (CID 88812919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).