sodium 4,4,4-trifluorobutan-1-olate

C4H6F3NaO — CID 87800250

IUPACsodium 4,4,4-trifluorobutan-1-olate
SMILES[Na+].[O-]CCCC(F)(F)F
InChIInChI=1S/C4H6F3O.Na/c5-4(6,7)2-1-3-8;/h1-3H2;/q-1;+1
InChIKeyZRHIRBWUAAAOJE-UHFFFAOYSA-N
MW150.07 g/mol
LogP-2.31
Rot. Bonds2

About sodium 4,4,4-trifluorobutan-1-olate

sodium 4,4,4-trifluorobutan-1-olate (PubChem CID 87800250) has the molecular formula C4H6F3NaO and a molecular weight of 150.07 g/mol. Its IUPAC name is sodium 4,4,4-trifluorobutan-1-olate.

Molecular Properties

Compound Namesodium 4,4,4-trifluorobutan-1-olate
PubChem CID87800250
Molecular FormulaC4H6F3NaO
Molecular Weight150.07 g/mol
Exact Mass150.03
IUPAC Namesodium 4,4,4-trifluorobutan-1-olate
SMILES[Na+].[O-]CCCC(F)(F)F
InChIInChI=1S/C4H6F3O.Na/c5-4(6,7)2-1-3-8;/h1-3H2;/q-1;+1
InChIKeyZRHIRBWUAAAOJE-UHFFFAOYSA-N
XLogP-2.31
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.07
LogP ≤ 5-2.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 4,4,4-trifluorobutan-1-olate?
The IUPAC name of sodium 4,4,4-trifluorobutan-1-olate (CID 87800250) is sodium 4,4,4-trifluorobutan-1-olate.
What is the SMILES notation for sodium 4,4,4-trifluorobutan-1-olate?
The canonical SMILES for sodium 4,4,4-trifluorobutan-1-olate is [Na+].[O-]CCCC(F)(F)F.
What is the InChIKey of sodium 4,4,4-trifluorobutan-1-olate?
The InChIKey is ZRHIRBWUAAAOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3O.Na/c5-4(6,7)2-1-3-8;/h1-3H2;/q-1;+1.
What are the key properties of sodium 4,4,4-trifluorobutan-1-olate?
sodium 4,4,4-trifluorobutan-1-olate has a molecular weight of 150.07 g/mol, XLogP of -2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,4,4-trifluorobutan-1-olate is sourced from PubChem (CID 87800250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).