1-bromo-3-(2-chlorobutan-2-yl)benzene

C10H12BrCl — CID 171061964

IUPAC1-bromo-3-(2-chlorobutan-2-yl)benzene
SMILESCCC(C)(Cl)c1cccc(Br)c1
InChIInChI=1S/C10H12BrCl/c1-3-10(2,12)8-5-4-6-9(11)7-8/h4-7H,3H2,1-2H3
InChIKeyZJTWVXXDCMELMB-UHFFFAOYSA-N
MW247.56 g/mol
LogP4.31
Rot. Bonds2

About 1-bromo-3-(2-chlorobutan-2-yl)benzene

1-bromo-3-(2-chlorobutan-2-yl)benzene (PubChem CID 171061964) has the molecular formula C10H12BrCl and a molecular weight of 247.56 g/mol. Its IUPAC name is 1-bromo-3-(2-chlorobutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-chlorobutan-2-yl)benzene
PubChem CID171061964
Molecular FormulaC10H12BrCl
Molecular Weight247.56 g/mol
Exact Mass245.98
IUPAC Name1-bromo-3-(2-chlorobutan-2-yl)benzene
SMILESCCC(C)(Cl)c1cccc(Br)c1
InChIInChI=1S/C10H12BrCl/c1-3-10(2,12)8-5-4-6-9(11)7-8/h4-7H,3H2,1-2H3
InChIKeyZJTWVXXDCMELMB-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-chlorobutan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(2-chlorobutan-2-yl)benzene (CID 171061964) is 1-bromo-3-(2-chlorobutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(2-chlorobutan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(2-chlorobutan-2-yl)benzene is CCC(C)(Cl)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-chlorobutan-2-yl)benzene?
The InChIKey is ZJTWVXXDCMELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl/c1-3-10(2,12)8-5-4-6-9(11)7-8/h4-7H,3H2,1-2H3.
What are the key properties of 1-bromo-3-(2-chlorobutan-2-yl)benzene?
1-bromo-3-(2-chlorobutan-2-yl)benzene has a molecular weight of 247.56 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-chlorobutan-2-yl)benzene is sourced from PubChem (CID 171061964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).