(2S)-4-ethyl-2-(trifluoromethyl)oxane

C8H13F3O — CID 166854553

IUPAC(2S)-4-ethyl-2-(trifluoromethyl)oxane
SMILESCCC1CCO[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H13F3O/c1-2-6-3-4-12-7(5-6)8(9,10)11/h6-7H,2-5H2,1H3/t6?,7-/m0/s1
InChIKeyZLNXWPOQYLQNNB-MLWJPKLSSA-N
MW182.18 g/mol
LogP2.75
Rot. Bonds1

About (2S)-4-ethyl-2-(trifluoromethyl)oxane

(2S)-4-ethyl-2-(trifluoromethyl)oxane (PubChem CID 166854553) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is (2S)-4-ethyl-2-(trifluoromethyl)oxane.

Molecular Properties

Compound Name(2S)-4-ethyl-2-(trifluoromethyl)oxane
PubChem CID166854553
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name(2S)-4-ethyl-2-(trifluoromethyl)oxane
SMILESCCC1CCO[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H13F3O/c1-2-6-3-4-12-7(5-6)8(9,10)11/h6-7H,2-5H2,1H3/t6?,7-/m0/s1
InChIKeyZLNXWPOQYLQNNB-MLWJPKLSSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-4-ethyl-2-(trifluoromethyl)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 (2S)-4-ethyl-2-(trifluoromethyl)oxane?
The IUPAC name of (2S)-4-ethyl-2-(trifluoromethyl)oxane (CID 166854553) is (2S)-4-ethyl-2-(trifluoromethyl)oxane.
What is the SMILES notation for (2S)-4-ethyl-2-(trifluoromethyl)oxane?
The canonical SMILES for (2S)-4-ethyl-2-(trifluoromethyl)oxane is CCC1CCO[C@H](C(F)(F)F)C1.
What is the InChIKey of (2S)-4-ethyl-2-(trifluoromethyl)oxane?
The InChIKey is ZLNXWPOQYLQNNB-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H13F3O/c1-2-6-3-4-12-7(5-6)8(9,10)11/h6-7H,2-5H2,1H3/t6?,7-/m0/s1.
What are the key properties of (2S)-4-ethyl-2-(trifluoromethyl)oxane?
(2S)-4-ethyl-2-(trifluoromethyl)oxane has a molecular weight of 182.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethyl-2-(trifluoromethyl)oxane is sourced from PubChem (CID 166854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).