5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

C13H16BrF3O2 — CID 61490739

IUPAC5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCc1cc(CBr)cc(C)c1OCCOCC(F)(F)F
InChIInChI=1S/C13H16BrF3O2/c1-9-5-11(7-14)6-10(2)12(9)19-4-3-18-8-13(15,16)17/h5-6H,3-4,7-8H2,1-2H3
InChIKeyZBXQTVSRPAZMAU-UHFFFAOYSA-N
MW341.17 g/mol
LogP4.16
Rot. Bonds6

About 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 61490739) has the molecular formula C13H16BrF3O2 and a molecular weight of 341.17 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID61490739
Molecular FormulaC13H16BrF3O2
Molecular Weight341.17 g/mol
Exact Mass340.03
IUPAC Name5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCc1cc(CBr)cc(C)c1OCCOCC(F)(F)F
InChIInChI=1S/C13H16BrF3O2/c1-9-5-11(7-14)6-10(2)12(9)19-4-3-18-8-13(15,16)17/h5-6H,3-4,7-8H2,1-2H3
InChIKeyZBXQTVSRPAZMAU-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 61490739) is 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is Cc1cc(CBr)cc(C)c1OCCOCC(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is ZBXQTVSRPAZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O2/c1-9-5-11(7-14)6-10(2)12(9)19-4-3-18-8-13(15,16)17/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 341.17 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 61490739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).