1-bromo-3,5-ditert-butylbenzene

C14H21Br — CID 620136

IUPAC1-bromo-3,5-ditert-butylbenzene
SMILESCC(C)(C)c1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
InChIKeyBUOWTUULDKULFI-UHFFFAOYSA-N
MW269.23 g/mol
LogP5.04
Rot. Bonds

About 1-bromo-3,5-ditert-butylbenzene

1-bromo-3,5-ditert-butylbenzene (PubChem CID 620136) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-bromo-3,5-ditert-butylbenzene.

Molecular Properties

Compound Name1-bromo-3,5-ditert-butylbenzene
PubChem CID620136
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name1-bromo-3,5-ditert-butylbenzene
SMILESCC(C)(C)c1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
InChIKeyBUOWTUULDKULFI-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 1-bromo-3,5-ditert-butylbenzene?
The IUPAC name of 1-bromo-3,5-ditert-butylbenzene (CID 620136) is 1-bromo-3,5-ditert-butylbenzene.
What is the SMILES notation for 1-bromo-3,5-ditert-butylbenzene?
The canonical SMILES for 1-bromo-3,5-ditert-butylbenzene is CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1.
What is the InChIKey of 1-bromo-3,5-ditert-butylbenzene?
The InChIKey is BUOWTUULDKULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3.
What are the key properties of 1-bromo-3,5-ditert-butylbenzene?
1-bromo-3,5-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 1-bromo-3,5-ditert-butylbenzene is sourced from PubChem (CID 620136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).