(2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane

C11H19F3O2 — CID 121290553

IUPAC(2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane
SMILESCCCCOC[C@H]1CC[C@H](C(F)(F)F)CO1
InChIInChI=1S/C11H19F3O2/c1-2-3-6-15-8-10-5-4-9(7-16-10)11(12,13)14/h9-10H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyFBBVLYXSASKWBK-VHSXEESVSA-N
MW240.26 g/mol
LogP3.16
Rot. Bonds5

About (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane

(2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane (PubChem CID 121290553) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane.

Molecular Properties

Compound Name(2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane
PubChem CID121290553
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Name(2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane
SMILESCCCCOC[C@H]1CC[C@H](C(F)(F)F)CO1
InChIInChI=1S/C11H19F3O2/c1-2-3-6-15-8-10-5-4-9(7-16-10)11(12,13)14/h9-10H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyFBBVLYXSASKWBK-VHSXEESVSA-N
XLogP3.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane?
The IUPAC name of (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane (CID 121290553) is (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane.
What is the SMILES notation for (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane?
The canonical SMILES for (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane is CCCCOC[C@H]1CC[C@H](C(F)(F)F)CO1.
What is the InChIKey of (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane?
The InChIKey is FBBVLYXSASKWBK-VHSXEESVSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-2-3-6-15-8-10-5-4-9(7-16-10)11(12,13)14/h9-10H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane?
(2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane has a molecular weight of 240.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(butoxymethyl)-5-(trifluoromethyl)oxane is sourced from PubChem (CID 121290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).