1-Bromo-3-tert-butylbenzene

C10H13Br — CID 343798

IUPAC1-bromo-3-tert-butylbenzene
SMILESCC(C)(C)C1=CC(=CC=C1)Br
InChIInChI=1S/C10H13Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChIKeyFDXXHPYFJDKWJS-UHFFFAOYSA-N
MW213.11 g/mol
LogP4.30
Rot. Bonds1

About 1-Bromo-3-tert-butylbenzene

1-Bromo-3-tert-butylbenzene (PubChem CID 343798) has the molecular formula C10H13Br and a molecular weight of 213.11 g/mol. Its IUPAC name is 1-bromo-3-tert-butylbenzene.

Molecular Properties

Compound Name1-Bromo-3-tert-butylbenzene
PubChem CID343798
Molecular FormulaC10H13Br
Molecular Weight213.11 g/mol
Exact Mass212.02
IUPAC Name1-bromo-3-tert-butylbenzene
SMILESCC(C)(C)C1=CC(=CC=C1)Br
InChIInChI=1S/C10H13Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChIKeyFDXXHPYFJDKWJS-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity123

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-Bromo-3-tert-butylbenzene?
The IUPAC name of 1-Bromo-3-tert-butylbenzene (CID 343798) is 1-bromo-3-tert-butylbenzene.
What is the SMILES notation for 1-Bromo-3-tert-butylbenzene?
The canonical SMILES for 1-Bromo-3-tert-butylbenzene is CC(C)(C)C1=CC(=CC=C1)Br.
What is the InChIKey of 1-Bromo-3-tert-butylbenzene?
The InChIKey is FDXXHPYFJDKWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3.
What are the key properties of 1-Bromo-3-tert-butylbenzene?
1-Bromo-3-tert-butylbenzene has a molecular weight of 213.11 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Bromo-3-tert-butylbenzene is sourced from PubChem (CID 343798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).