4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

C11H12BrF3O2 — CID 63217061

IUPAC4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCc1cc(Br)ccc1OCCOCC(F)(F)F
InChIInChI=1S/C11H12BrF3O2/c1-8-6-9(12)2-3-10(8)17-5-4-16-7-11(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyMUDWJFKGZFUEAN-UHFFFAOYSA-N
MW313.11 g/mol
LogP3.72
Rot. Bonds5

About 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 63217061) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID63217061
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Name4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCc1cc(Br)ccc1OCCOCC(F)(F)F
InChIInChI=1S/C11H12BrF3O2/c1-8-6-9(12)2-3-10(8)17-5-4-16-7-11(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyMUDWJFKGZFUEAN-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 65429422
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2297466
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 62379554
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
2-[2-(4-bromo-2-methylphenoxy)ethoxy]aniline
CID 63216601
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 54961869
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 63217061) is 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is Cc1cc(Br)ccc1OCCOCC(F)(F)F.
What is the InChIKey of 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is MUDWJFKGZFUEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c1-8-6-9(12)2-3-10(8)17-5-4-16-7-11(13,14)15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 313.11 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 63217061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).