4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C12H14BrF3O2 — CID 55162879

IUPAC4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1cc(Br)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3O2/c1-9-7-10(13)3-4-11(9)18-6-2-5-17-8-12(14,15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyXPVJNHYVGJDZRT-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.11
Rot. Bonds6

About 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 55162879) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID55162879
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1cc(Br)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3O2/c1-9-7-10(13)3-4-11(9)18-6-2-5-17-8-12(14,15)16/h3-4,7H,2,5-6,8H2,1H3
InChIKeyXPVJNHYVGJDZRT-UHFFFAOYSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.11
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-[3-(2,2,2-trifluoroethoxy)propoxy]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-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 63217061
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 62379554
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
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]-N-methylethanamine
CID 62393265
1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 102948521
4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 63214416
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 65429422
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 55162879) is 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is Cc1cc(Br)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is XPVJNHYVGJDZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-9-7-10(13)3-4-11(9)18-6-2-5-17-8-12(14,15)16/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 327.14 g/mol, XLogP of 4.11, 6 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-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 55162879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).