1-bromo-2-tert-butyl-4-phenylbenzene

C16H17Br — CID 166064936

IUPAC1-bromo-2-tert-butyl-4-phenylbenzene
SMILESCC(C)(C)c1cc(-c2ccccc2)ccc1Br
InChIInChI=1S/C16H17Br/c1-16(2,3)14-11-13(9-10-15(14)17)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyCAHWUKWTCBWEEF-UHFFFAOYSA-N
MW289.22 g/mol
LogP5.41
Rot. Bonds1

About 1-bromo-2-tert-butyl-4-phenylbenzene

1-bromo-2-tert-butyl-4-phenylbenzene (PubChem CID 166064936) has the molecular formula C16H17Br and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-bromo-2-tert-butyl-4-phenylbenzene.

Molecular Properties

Compound Name1-bromo-2-tert-butyl-4-phenylbenzene
PubChem CID166064936
Molecular FormulaC16H17Br
Molecular Weight289.22 g/mol
Exact Mass288.05
IUPAC Name1-bromo-2-tert-butyl-4-phenylbenzene
SMILESCC(C)(C)c1cc(-c2ccccc2)ccc1Br
InChIInChI=1S/C16H17Br/c1-16(2,3)14-11-13(9-10-15(14)17)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyCAHWUKWTCBWEEF-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.22
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-tert-butyl-4-phenylbenzene?
The IUPAC name of 1-bromo-2-tert-butyl-4-phenylbenzene (CID 166064936) is 1-bromo-2-tert-butyl-4-phenylbenzene.
What is the SMILES notation for 1-bromo-2-tert-butyl-4-phenylbenzene?
The canonical SMILES for 1-bromo-2-tert-butyl-4-phenylbenzene is CC(C)(C)c1cc(-c2ccccc2)ccc1Br.
What is the InChIKey of 1-bromo-2-tert-butyl-4-phenylbenzene?
The InChIKey is CAHWUKWTCBWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br/c1-16(2,3)14-11-13(9-10-15(14)17)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of 1-bromo-2-tert-butyl-4-phenylbenzene?
1-bromo-2-tert-butyl-4-phenylbenzene has a molecular weight of 289.22 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butyl-4-phenylbenzene is sourced from PubChem (CID 166064936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).