5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene

C10H10BrCl3 — CID 22889382

IUPAC5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene
SMILESCc1cc(Br)cc(C)c1CC(Cl)(Cl)Cl
InChIInChI=1S/C10H10BrCl3/c1-6-3-8(11)4-7(2)9(6)5-10(12,13)14/h3-4H,5H2,1-2H3
InChIKeyGTHKJQCUTPBJST-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.98
Rot. Bonds1

About 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene

5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene (PubChem CID 22889382) has the molecular formula C10H10BrCl3 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene
PubChem CID22889382
Molecular FormulaC10H10BrCl3
Molecular Weight316.45 g/mol
Exact Mass313.90
IUPAC Name5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene
SMILESCc1cc(Br)cc(C)c1CC(Cl)(Cl)Cl
InChIInChI=1S/C10H10BrCl3/c1-6-3-8(11)4-7(2)9(6)5-10(12,13)14/h3-4H,5H2,1-2H3
InChIKeyGTHKJQCUTPBJST-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.98
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 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene?
The IUPAC name of 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene (CID 22889382) is 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene.
What is the SMILES notation for 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene?
The canonical SMILES for 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene is Cc1cc(Br)cc(C)c1CC(Cl)(Cl)Cl.
What is the InChIKey of 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene?
The InChIKey is GTHKJQCUTPBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl3/c1-6-3-8(11)4-7(2)9(6)5-10(12,13)14/h3-4H,5H2,1-2H3.
What are the key properties of 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene?
5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene has a molecular weight of 316.45 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene is sourced from PubChem (CID 22889382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).