1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene

C13H17Br — CID 86719126

IUPAC1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C13H17Br/c1-9(2)10-6-11(13(3,4)5)8-12(14)7-10/h6-8H,1H2,2-5H3
InChIKeyPTHJXULTWQMQNY-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.78
Rot. Bonds1

About 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene

1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene (PubChem CID 86719126) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene
PubChem CID86719126
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C13H17Br/c1-9(2)10-6-11(13(3,4)5)8-12(14)7-10/h6-8H,1H2,2-5H3
InChIKeyPTHJXULTWQMQNY-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene?
The IUPAC name of 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene (CID 86719126) is 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene is C=C(C)c1cc(Br)cc(C(C)(C)C)c1.
What is the InChIKey of 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene?
The InChIKey is PTHJXULTWQMQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c1-9(2)10-6-11(13(3,4)5)8-12(14)7-10/h6-8H,1H2,2-5H3.
What are the key properties of 1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene?
1-bromo-3-tert-butyl-5-prop-1-en-2-ylbenzene has a molecular weight of 253.18 g/mol, XLogP of 4.78, 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-butyl-5-prop-1-en-2-ylbenzene is sourced from PubChem (CID 86719126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).