4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane

C11H19F3O3 — CID 163764369

IUPAC4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane
SMILESCOC(COCCC1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-15-10(11(12,13)14)8-17-7-4-9-2-5-16-6-3-9/h9-10H,2-8H2,1H3
InChIKeyJIKOGEMSLVJRFH-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.40
Rot. Bonds6

About 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane

4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane (PubChem CID 163764369) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane.

Molecular Properties

Compound Name4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane
PubChem CID163764369
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Name4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane
SMILESCOC(COCCC1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-15-10(11(12,13)14)8-17-7-4-9-2-5-16-6-3-9/h9-10H,2-8H2,1H3
InChIKeyJIKOGEMSLVJRFH-UHFFFAOYSA-N
XLogP2.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane?
The IUPAC name of 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane (CID 163764369) is 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane.
What is the SMILES notation for 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane?
The canonical SMILES for 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane is COC(COCCC1CCOCC1)C(F)(F)F.
What is the InChIKey of 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane?
The InChIKey is JIKOGEMSLVJRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O3/c1-15-10(11(12,13)14)8-17-7-4-9-2-5-16-6-3-9/h9-10H,2-8H2,1H3.
What are the key properties of 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane?
4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane has a molecular weight of 256.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,3-trifluoro-2-methoxypropoxy)ethyl]oxane is sourced from PubChem (CID 163764369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).