1-bromo-4-tert-butyl-2-propylbenzene

C13H19Br — CID 174167812

IUPAC1-bromo-4-tert-butyl-2-propylbenzene
SMILESCCCc1cc(C(C)(C)C)ccc1Br
InChIInChI=1S/C13H19Br/c1-5-6-10-9-11(13(2,3)4)7-8-12(10)14/h7-9H,5-6H2,1-4H3
InChIKeyYFMHEDSPJBPDRR-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.70
Rot. Bonds2

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

1-bromo-4-tert-butyl-2-propylbenzene (PubChem CID 174167812) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-bromo-4-tert-butyl-2-propylbenzene.

Molecular Properties

Compound Name1-bromo-4-tert-butyl-2-propylbenzene
PubChem CID174167812
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-bromo-4-tert-butyl-2-propylbenzene
SMILESCCCc1cc(C(C)(C)C)ccc1Br
InChIInChI=1S/C13H19Br/c1-5-6-10-9-11(13(2,3)4)7-8-12(10)14/h7-9H,5-6H2,1-4H3
InChIKeyYFMHEDSPJBPDRR-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butyl-2-propylbenzene?
The IUPAC name of 1-bromo-4-tert-butyl-2-propylbenzene (CID 174167812) is 1-bromo-4-tert-butyl-2-propylbenzene.
What is the SMILES notation for 1-bromo-4-tert-butyl-2-propylbenzene?
The canonical SMILES for 1-bromo-4-tert-butyl-2-propylbenzene is CCCc1cc(C(C)(C)C)ccc1Br.
What is the InChIKey of 1-bromo-4-tert-butyl-2-propylbenzene?
The InChIKey is YFMHEDSPJBPDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-5-6-10-9-11(13(2,3)4)7-8-12(10)14/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-bromo-4-tert-butyl-2-propylbenzene?
1-bromo-4-tert-butyl-2-propylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butyl-2-propylbenzene is sourced from PubChem (CID 174167812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).