4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane

C11H20BrF3O — CID 66047621

IUPAC4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCC(CC)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C11H20BrF3O/c1-3-10(4-2,8-12)6-5-7-16-9-11(13,14)15/h3-9H2,1-2H3
InChIKeyHHOOEJJUIPOXBU-UHFFFAOYSA-N
MW305.18 g/mol
LogP4.55
Rot. Bonds8

About 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane

4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane (PubChem CID 66047621) has the molecular formula C11H20BrF3O and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane.

Molecular Properties

Compound Name4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane
PubChem CID66047621
Molecular FormulaC11H20BrF3O
Molecular Weight305.18 g/mol
Exact Mass304.06
IUPAC Name4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCC(CC)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C11H20BrF3O/c1-3-10(4-2,8-12)6-5-7-16-9-11(13,14)15/h3-9H2,1-2H3
InChIKeyHHOOEJJUIPOXBU-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane?
The IUPAC name of 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane (CID 66047621) is 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane.
What is the SMILES notation for 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane?
The canonical SMILES for 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane is CCC(CC)(CBr)CCCOCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane?
The InChIKey is HHOOEJJUIPOXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrF3O/c1-3-10(4-2,8-12)6-5-7-16-9-11(13,14)15/h3-9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane?
4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane has a molecular weight of 305.18 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane is sourced from PubChem (CID 66047621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).