3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane

C14H16BrF3O — CID 66042663

IUPAC3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane
SMILESFC(F)(F)c1cccc(CC2(CBr)CCCOC2)c1
InChIInChI=1S/C14H16BrF3O/c15-9-13(5-2-6-19-10-13)8-11-3-1-4-12(7-11)14(16,17)18/h1,3-4,7H,2,5-6,8-10H2
InChIKeyHBVRJQBGJMKLCW-UHFFFAOYSA-N
MW337.18 g/mol
LogP4.44
Rot. Bonds3

About 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane

3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane (PubChem CID 66042663) has the molecular formula C14H16BrF3O and a molecular weight of 337.18 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane
PubChem CID66042663
Molecular FormulaC14H16BrF3O
Molecular Weight337.18 g/mol
Exact Mass336.03
IUPAC Name3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane
SMILESFC(F)(F)c1cccc(CC2(CBr)CCCOC2)c1
InChIInChI=1S/C14H16BrF3O/c15-9-13(5-2-6-19-10-13)8-11-3-1-4-12(7-11)14(16,17)18/h1,3-4,7H,2,5-6,8-10H2
InChIKeyHBVRJQBGJMKLCW-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane?
The IUPAC name of 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane (CID 66042663) is 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane.
What is the SMILES notation for 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane?
The canonical SMILES for 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane is FC(F)(F)c1cccc(CC2(CBr)CCCOC2)c1.
What is the InChIKey of 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane?
The InChIKey is HBVRJQBGJMKLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O/c15-9-13(5-2-6-19-10-13)8-11-3-1-4-12(7-11)14(16,17)18/h1,3-4,7H,2,5-6,8-10H2.
What are the key properties of 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane?
3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane has a molecular weight of 337.18 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane is sourced from PubChem (CID 66042663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).