2-bromo-1,4-ditert-butylbenzene

C14H21Br — CID 620135

IUPAC2-bromo-1,4-ditert-butylbenzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H21Br/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9H,1-6H3
InChIKeyJFRPIGCUUJRXMT-UHFFFAOYSA-N
MW269.23 g/mol
LogP5.04
Rot. Bonds

About 2-bromo-1,4-ditert-butylbenzene

2-bromo-1,4-ditert-butylbenzene (PubChem CID 620135) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-bromo-1,4-ditert-butylbenzene.

Molecular Properties

Compound Name2-bromo-1,4-ditert-butylbenzene
PubChem CID620135
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name2-bromo-1,4-ditert-butylbenzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H21Br/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9H,1-6H3
InChIKeyJFRPIGCUUJRXMT-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.23
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-ditert-butylbenzene?
The IUPAC name of 2-bromo-1,4-ditert-butylbenzene (CID 620135) is 2-bromo-1,4-ditert-butylbenzene.
What is the SMILES notation for 2-bromo-1,4-ditert-butylbenzene?
The canonical SMILES for 2-bromo-1,4-ditert-butylbenzene is CC(C)(C)c1ccc(C(C)(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-1,4-ditert-butylbenzene?
The InChIKey is JFRPIGCUUJRXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9H,1-6H3.
What are the key properties of 2-bromo-1,4-ditert-butylbenzene?
2-bromo-1,4-ditert-butylbenzene has a molecular weight of 269.23 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-ditert-butylbenzene is sourced from PubChem (CID 620135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).