lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate

C7H6F9LiO2 — CID 175980018

IUPAClithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate
SMILES[Li+].[O-]CCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F9O2.Li/c8-5(9,10)4(6(11,12)13,7(14,15)16)18-3-1-2-17;/h1-3H2;/q-1;+1
InChIKeyDERFWQCGTFUABK-UHFFFAOYSA-N
MW300.05 g/mol
LogP-0.82
Rot. Bonds4

About lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate

lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate (PubChem CID 175980018) has the molecular formula C7H6F9LiO2 and a molecular weight of 300.05 g/mol. Its IUPAC name is lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate.

Molecular Properties

Compound Namelithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate
PubChem CID175980018
Molecular FormulaC7H6F9LiO2
Molecular Weight300.05 g/mol
Exact Mass300.04
IUPAC Namelithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate
SMILES[Li+].[O-]CCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F9O2.Li/c8-5(9,10)4(6(11,12)13,7(14,15)16)18-3-1-2-17;/h1-3H2;/q-1;+1
InChIKeyDERFWQCGTFUABK-UHFFFAOYSA-N
XLogP-0.82
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate 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 lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate?
The IUPAC name of lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate (CID 175980018) is lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate.
What is the SMILES notation for lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate?
The canonical SMILES for lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate is [Li+].[O-]CCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate?
The InChIKey is DERFWQCGTFUABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9O2.Li/c8-5(9,10)4(6(11,12)13,7(14,15)16)18-3-1-2-17;/h1-3H2;/q-1;+1.
What are the key properties of lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate?
lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate has a molecular weight of 300.05 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropan-1-olate is sourced from PubChem (CID 175980018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).