3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane

C13H14BrF3O2 — CID 107135166

IUPAC3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane
SMILESFC(F)(F)c1cc(CBr)ccc1OC1CCCOC1
InChIInChI=1S/C13H14BrF3O2/c14-7-9-3-4-12(11(6-9)13(15,16)17)19-10-2-1-5-18-8-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyULHJSBDFSLQYEX-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.16
Rot. Bonds3

About 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane

3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane (PubChem CID 107135166) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane
PubChem CID107135166
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Name3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane
SMILESFC(F)(F)c1cc(CBr)ccc1OC1CCCOC1
InChIInChI=1S/C13H14BrF3O2/c14-7-9-3-4-12(11(6-9)13(15,16)17)19-10-2-1-5-18-8-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyULHJSBDFSLQYEX-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane?
The IUPAC name of 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane (CID 107135166) is 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane.
What is the SMILES notation for 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane?
The canonical SMILES for 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane is FC(F)(F)c1cc(CBr)ccc1OC1CCCOC1.
What is the InChIKey of 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane?
The InChIKey is ULHJSBDFSLQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c14-7-9-3-4-12(11(6-9)13(15,16)17)19-10-2-1-5-18-8-10/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane?
3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane has a molecular weight of 339.15 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-(trifluoromethyl)phenoxy]oxane is sourced from PubChem (CID 107135166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).