(3-bromo-3-chloro-2-methylpropyl)benzene

C10H12BrCl — CID 69284055

IUPAC(3-bromo-3-chloro-2-methylpropyl)benzene
SMILESCC(Cc1ccccc1)C(Cl)Br
InChIInChI=1S/C10H12BrCl/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyJIEBWGFEWATCLU-UHFFFAOYSA-N
MW247.56 g/mol
LogP3.83
Rot. Bonds3

About (3-bromo-3-chloro-2-methylpropyl)benzene

(3-bromo-3-chloro-2-methylpropyl)benzene (PubChem CID 69284055) has the molecular formula C10H12BrCl and a molecular weight of 247.56 g/mol. Its IUPAC name is (3-bromo-3-chloro-2-methylpropyl)benzene.

Molecular Properties

Compound Name(3-bromo-3-chloro-2-methylpropyl)benzene
PubChem CID69284055
Molecular FormulaC10H12BrCl
Molecular Weight247.56 g/mol
Exact Mass245.98
IUPAC Name(3-bromo-3-chloro-2-methylpropyl)benzene
SMILESCC(Cc1ccccc1)C(Cl)Br
InChIInChI=1S/C10H12BrCl/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyJIEBWGFEWATCLU-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2,4-dimethylpentyl)benzene
CID 79298231
2,3-dimethylbutylbenzene
CID 12054035
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
(3-bromo-2-methylhexyl)benzene
CID 83051885
2-(1-phenylpropan-2-yldiselanyl)propylbenzene
CID 10430842
[(2S,3S)-3-methoxy-2-methylbutyl]benzene
CID 166437023
ethane;2-methylpropylbenzene
CID 162200929
1-bromo-4-(3-bromo-2-methyl-3-phenylpropyl)benzene
CID 113460202
(2-bromo-3,3-dimethylpentyl)benzene
CID 63529714
(2R)-N-bromo-N-chloro-1-phenylpropan-2-amine
CID 90999480
(2R,3S)-3,4-diphenylbutan-2-ol
CID 166439857
N,2,3-trimethyl-4-phenylbutan-1-amine
CID 81016315

Frequently Asked Questions

What is the IUPAC name of (3-bromo-3-chloro-2-methylpropyl)benzene?
The IUPAC name of (3-bromo-3-chloro-2-methylpropyl)benzene (CID 69284055) is (3-bromo-3-chloro-2-methylpropyl)benzene.
What is the SMILES notation for (3-bromo-3-chloro-2-methylpropyl)benzene?
The canonical SMILES for (3-bromo-3-chloro-2-methylpropyl)benzene is CC(Cc1ccccc1)C(Cl)Br.
What is the InChIKey of (3-bromo-3-chloro-2-methylpropyl)benzene?
The InChIKey is JIEBWGFEWATCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3.
What are the key properties of (3-bromo-3-chloro-2-methylpropyl)benzene?
(3-bromo-3-chloro-2-methylpropyl)benzene has a molecular weight of 247.56 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3-chloro-2-methylpropyl)benzene is sourced from PubChem (CID 69284055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).