1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene

C13H19Br — CID 163871132

IUPAC1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene
SMILESCCc1cc(CCBr)c(C)c(C)c1C
InChIInChI=1S/C13H19Br/c1-5-12-8-13(6-7-14)11(4)9(2)10(12)3/h8H,5-7H2,1-4H3
InChIKeyPKWSNLRJHKDXLC-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.11
Rot. Bonds3

About 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene

1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene (PubChem CID 163871132) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene
PubChem CID163871132
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene
SMILESCCc1cc(CCBr)c(C)c(C)c1C
InChIInChI=1S/C13H19Br/c1-5-12-8-13(6-7-14)11(4)9(2)10(12)3/h8H,5-7H2,1-4H3
InChIKeyPKWSNLRJHKDXLC-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.11
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-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene?
The IUPAC name of 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene (CID 163871132) is 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene.
What is the SMILES notation for 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene?
The canonical SMILES for 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene is CCc1cc(CCBr)c(C)c(C)c1C.
What is the InChIKey of 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene?
The InChIKey is PKWSNLRJHKDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-5-12-8-13(6-7-14)11(4)9(2)10(12)3/h8H,5-7H2,1-4H3.
What are the key properties of 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene?
1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-5-ethyl-2,3,4-trimethylbenzene is sourced from PubChem (CID 163871132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).