sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one

C6H6F6NaO2+ — CID 54611412

IUPACsodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one
SMILESCC(=O)CC(O)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C6H6F6O2.Na/c1-3(13)2-4(14,5(7,8)9)6(10,11)12;/h14H,2H2,1H3;/q;+1
InChIKeyPQTIEURWFNJNGU-UHFFFAOYSA-N
MW247.09 g/mol
LogP-1.17
Rot. Bonds2

About sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one

sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one (PubChem CID 54611412) has the molecular formula C6H6F6NaO2+ and a molecular weight of 247.09 g/mol. Its IUPAC name is sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one.

Molecular Properties

Compound Namesodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one
PubChem CID54611412
Molecular FormulaC6H6F6NaO2+
Molecular Weight247.09 g/mol
Exact Mass247.02
IUPAC Namesodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one
SMILESCC(=O)CC(O)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C6H6F6O2.Na/c1-3(13)2-4(14,5(7,8)9)6(10,11)12;/h14H,2H2,1H3;/q;+1
InChIKeyPQTIEURWFNJNGU-UHFFFAOYSA-N
XLogP-1.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one?
The IUPAC name of sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one (CID 54611412) is sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one.
What is the SMILES notation for sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one?
The canonical SMILES for sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one is CC(=O)CC(O)(C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one?
The InChIKey is PQTIEURWFNJNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O2.Na/c1-3(13)2-4(14,5(7,8)9)6(10,11)12;/h14H,2H2,1H3;/q;+1.
What are the key properties of sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one?
sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one has a molecular weight of 247.09 g/mol, XLogP of -1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one is sourced from PubChem (CID 54611412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).