2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane

C13H23F3O2 — CID 162596889

IUPAC2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane
SMILESCC[C@H](C(C)OC1CCCCO1)C(C)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-4-11(9(2)13(14,15)16)10(3)18-12-7-5-6-8-17-12/h9-12H,4-8H2,1-3H3/t9?,10?,11-,12?/m0/s1
InChIKeyAUGAIQVGKXSBBS-FYJQFVIDSA-N
MW268.32 g/mol
LogP4.14
Rot. Bonds5

About 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane

2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane (PubChem CID 162596889) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane
PubChem CID162596889
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane
SMILESCC[C@H](C(C)OC1CCCCO1)C(C)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-4-11(9(2)13(14,15)16)10(3)18-12-7-5-6-8-17-12/h9-12H,4-8H2,1-3H3/t9?,10?,11-,12?/m0/s1
InChIKeyAUGAIQVGKXSBBS-FYJQFVIDSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane?
The IUPAC name of 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane (CID 162596889) is 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane.
What is the SMILES notation for 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane?
The canonical SMILES for 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane is CC[C@H](C(C)OC1CCCCO1)C(C)C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane?
The InChIKey is AUGAIQVGKXSBBS-FYJQFVIDSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-4-11(9(2)13(14,15)16)10(3)18-12-7-5-6-8-17-12/h9-12H,4-8H2,1-3H3/t9?,10?,11-,12?/m0/s1.
What are the key properties of 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane?
2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane has a molecular weight of 268.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethyl-5,5,5-trifluoro-4-methylpentan-2-yl]oxyoxane is sourced from PubChem (CID 162596889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).