3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane

C10H16BrF3O2 — CID 66040662

IUPAC3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane
SMILESFC(F)(F)COCCC1(CBr)CCCOC1
InChIInChI=1S/C10H16BrF3O2/c11-6-9(2-1-4-15-7-9)3-5-16-8-10(12,13)14/h1-8H2
InChIKeyPSJHJISCKNDNHJ-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.15
Rot. Bonds5

About 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane

3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane (PubChem CID 66040662) has the molecular formula C10H16BrF3O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane
PubChem CID66040662
Molecular FormulaC10H16BrF3O2
Molecular Weight305.13 g/mol
Exact Mass304.03
IUPAC Name3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane
SMILESFC(F)(F)COCCC1(CBr)CCCOC1
InChIInChI=1S/C10H16BrF3O2/c11-6-9(2-1-4-15-7-9)3-5-16-8-10(12,13)14/h1-8H2
InChIKeyPSJHJISCKNDNHJ-UHFFFAOYSA-N
XLogP3.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.15
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 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane?
The IUPAC name of 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane (CID 66040662) is 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane.
What is the SMILES notation for 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane?
The canonical SMILES for 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane is FC(F)(F)COCCC1(CBr)CCCOC1.
What is the InChIKey of 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane?
The InChIKey is PSJHJISCKNDNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3O2/c11-6-9(2-1-4-15-7-9)3-5-16-8-10(12,13)14/h1-8H2.
What are the key properties of 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane?
3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane has a molecular weight of 305.13 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxane is sourced from PubChem (CID 66040662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).