lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate

C5H6F3LiO2 — CID 101360208

IUPAClithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate
SMILESC[C@@H]1O[C@@H]1[C@H]([O-])C(F)(F)F.[Li+]
InChIInChI=1S/C5H6F3O2.Li/c1-2-3(10-2)4(9)5(6,7)8;/h2-4H,1H3;/q-1;+1/t2-,3-,4-;/m0./s1
InChIKeyVYEGXQGKRAWEDD-RHOCCRCZSA-N
MW162.04 g/mol
LogP-2.93
Rot. Bonds1

About lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate

lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate (PubChem CID 101360208) has the molecular formula C5H6F3LiO2 and a molecular weight of 162.04 g/mol. Its IUPAC name is lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate.

Molecular Properties

Compound Namelithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate
PubChem CID101360208
Molecular FormulaC5H6F3LiO2
Molecular Weight162.04 g/mol
Exact Mass162.05
IUPAC Namelithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate
SMILESC[C@@H]1O[C@@H]1[C@H]([O-])C(F)(F)F.[Li+]
InChIInChI=1S/C5H6F3O2.Li/c1-2-3(10-2)4(9)5(6,7)8;/h2-4H,1H3;/q-1;+1/t2-,3-,4-;/m0./s1
InChIKeyVYEGXQGKRAWEDD-RHOCCRCZSA-N
XLogP-2.93
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.04
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate?
The IUPAC name of lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate (CID 101360208) is lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate.
What is the SMILES notation for lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate?
The canonical SMILES for lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate is C[C@@H]1O[C@@H]1[C@H]([O-])C(F)(F)F.[Li+].
What is the InChIKey of lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate?
The InChIKey is VYEGXQGKRAWEDD-RHOCCRCZSA-N. The full InChI is InChI=1S/C5H6F3O2.Li/c1-2-3(10-2)4(9)5(6,7)8;/h2-4H,1H3;/q-1;+1/t2-,3-,4-;/m0./s1.
What are the key properties of lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate?
lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate has a molecular weight of 162.04 g/mol, XLogP of -2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1S)-2,2,2-trifluoro-1-[(2R,3S)-3-methyloxiran-2-yl]ethanolate is sourced from PubChem (CID 101360208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).