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

C14H16BrF3O2 — CID 65004885

IUPAC4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane
SMILESFC(F)(F)c1cccc(OCC2(CBr)CCOCC2)c1
InChIInChI=1S/C14H16BrF3O2/c15-9-13(4-6-19-7-5-13)10-20-12-3-1-2-11(8-12)14(16,17)18/h1-3,8H,4-7,9-10H2
InChIKeyMEADUHFRFVNLEP-UHFFFAOYSA-N
MW353.18 g/mol
LogP4.28
Rot. Bonds4

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

4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane (PubChem CID 65004885) has the molecular formula C14H16BrF3O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane
PubChem CID65004885
Molecular FormulaC14H16BrF3O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane
SMILESFC(F)(F)c1cccc(OCC2(CBr)CCOCC2)c1
InChIInChI=1S/C14H16BrF3O2/c15-9-13(4-6-19-7-5-13)10-20-12-3-1-2-11(8-12)14(16,17)18/h1-3,8H,4-7,9-10H2
InChIKeyMEADUHFRFVNLEP-UHFFFAOYSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.28
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 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane (CID 65004885) is 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane is FC(F)(F)c1cccc(OCC2(CBr)CCOCC2)c1.
What is the InChIKey of 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane?
The InChIKey is MEADUHFRFVNLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O2/c15-9-13(4-6-19-7-5-13)10-20-12-3-1-2-11(8-12)14(16,17)18/h1-3,8H,4-7,9-10H2.
What are the key properties of 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane?
4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane has a molecular weight of 353.18 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[[3-(trifluoromethyl)phenoxy]methyl]oxane is sourced from PubChem (CID 65004885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).