2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene

C12H14BrF — CID 89044661

IUPAC2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene
SMILESC=C(C)C(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrF/c1-8(2)12(3,4)9-5-6-11(14)10(13)7-9/h5-7H,1H2,2-4H3
InChIKeyCRUQNLQAFYNYNQ-UHFFFAOYSA-N
MW257.15 g/mol
LogP4.44
Rot. Bonds2

About 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene

2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene (PubChem CID 89044661) has the molecular formula C12H14BrF and a molecular weight of 257.15 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene
PubChem CID89044661
Molecular FormulaC12H14BrF
Molecular Weight257.15 g/mol
Exact Mass256.03
IUPAC Name2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene
SMILESC=C(C)C(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrF/c1-8(2)12(3,4)9-5-6-11(14)10(13)7-9/h5-7H,1H2,2-4H3
InChIKeyCRUQNLQAFYNYNQ-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene?
The IUPAC name of 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene (CID 89044661) is 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene is C=C(C)C(C)(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene?
The InChIKey is CRUQNLQAFYNYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF/c1-8(2)12(3,4)9-5-6-11(14)10(13)7-9/h5-7H,1H2,2-4H3.
What are the key properties of 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene?
2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene has a molecular weight of 257.15 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene is sourced from PubChem (CID 89044661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).