4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane

C11H18BrF3O2 — CID 66048214

IUPAC4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane
SMILESFC(F)(F)COCCCC1(CBr)CCOCC1
InChIInChI=1S/C11H18BrF3O2/c12-8-10(3-6-16-7-4-10)2-1-5-17-9-11(13,14)15/h1-9H2
InChIKeyNTCSKBSXELHZAW-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.54
Rot. Bonds6

About 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane

4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane (PubChem CID 66048214) has the molecular formula C11H18BrF3O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane
PubChem CID66048214
Molecular FormulaC11H18BrF3O2
Molecular Weight319.16 g/mol
Exact Mass318.04
IUPAC Name4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane
SMILESFC(F)(F)COCCCC1(CBr)CCOCC1
InChIInChI=1S/C11H18BrF3O2/c12-8-10(3-6-16-7-4-10)2-1-5-17-9-11(13,14)15/h1-9H2
InChIKeyNTCSKBSXELHZAW-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.54
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'}

Analyze 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane (CID 66048214) is 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane is FC(F)(F)COCCCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
The InChIKey is NTCSKBSXELHZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF3O2/c12-8-10(3-6-16-7-4-10)2-1-5-17-9-11(13,14)15/h1-9H2.
What are the key properties of 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane?
4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane has a molecular weight of 319.16 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]oxane is sourced from PubChem (CID 66048214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).