1-bromo-2-(2-bromoethyl)-3-butylbenzene

C12H16Br2 — CID 174607287

IUPAC1-bromo-2-(2-bromoethyl)-3-butylbenzene
SMILESCCCCc1cccc(Br)c1CCBr
InChIInChI=1S/C12H16Br2/c1-2-3-5-10-6-4-7-12(14)11(10)8-9-13/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyLDLNEPPQXXBHMF-UHFFFAOYSA-N
MW320.07 g/mol
LogP4.73
Rot. Bonds5

About 1-bromo-2-(2-bromoethyl)-3-butylbenzene

1-bromo-2-(2-bromoethyl)-3-butylbenzene (PubChem CID 174607287) has the molecular formula C12H16Br2 and a molecular weight of 320.07 g/mol. Its IUPAC name is 1-bromo-2-(2-bromoethyl)-3-butylbenzene.

Molecular Properties

Compound Name1-bromo-2-(2-bromoethyl)-3-butylbenzene
PubChem CID174607287
Molecular FormulaC12H16Br2
Molecular Weight320.07 g/mol
Exact Mass317.96
IUPAC Name1-bromo-2-(2-bromoethyl)-3-butylbenzene
SMILESCCCCc1cccc(Br)c1CCBr
InChIInChI=1S/C12H16Br2/c1-2-3-5-10-6-4-7-12(14)11(10)8-9-13/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyLDLNEPPQXXBHMF-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.07
LogP ≤ 54.73
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

CID 160937062
CID 160937062
1,2,3-tributylbenzene;hydrate
CID 172716323
1,3-dibutyl-2-ethylbenzene
CID 22713046
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1-(8-bromooctyl)-2-butylbenzene
CID 18786581
(2,3-dibutylphenyl)phosphane
CID 19901991
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dihexyl-3-methylbenzene
CID 15920121
(2,3-dibutylphenyl)methylphosphane
CID 21314355

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-bromoethyl)-3-butylbenzene?
The IUPAC name of 1-bromo-2-(2-bromoethyl)-3-butylbenzene (CID 174607287) is 1-bromo-2-(2-bromoethyl)-3-butylbenzene.
What is the SMILES notation for 1-bromo-2-(2-bromoethyl)-3-butylbenzene?
The canonical SMILES for 1-bromo-2-(2-bromoethyl)-3-butylbenzene is CCCCc1cccc(Br)c1CCBr.
What is the InChIKey of 1-bromo-2-(2-bromoethyl)-3-butylbenzene?
The InChIKey is LDLNEPPQXXBHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2/c1-2-3-5-10-6-4-7-12(14)11(10)8-9-13/h4,6-7H,2-3,5,8-9H2,1H3.
What are the key properties of 1-bromo-2-(2-bromoethyl)-3-butylbenzene?
1-bromo-2-(2-bromoethyl)-3-butylbenzene has a molecular weight of 320.07 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-bromoethyl)-3-butylbenzene is sourced from PubChem (CID 174607287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).