3-hydroxy-3-(trifluoromethyl)oxan-4-one

C6H7F3O3 — CID 59735003

IUPAC3-hydroxy-3-(trifluoromethyl)oxan-4-one
SMILESO=C1CCOCC1(O)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c7-6(8,9)5(11)3-12-2-1-4(5)10/h11H,1-3H2
InChIKeyVVTSENIJZGGIBO-UHFFFAOYSA-N
MW184.11 g/mol
LogP0.27
Rot. Bonds

About 3-hydroxy-3-(trifluoromethyl)oxan-4-one

3-hydroxy-3-(trifluoromethyl)oxan-4-one (PubChem CID 59735003) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is 3-hydroxy-3-(trifluoromethyl)oxan-4-one.

Molecular Properties

Compound Name3-hydroxy-3-(trifluoromethyl)oxan-4-one
PubChem CID59735003
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Name3-hydroxy-3-(trifluoromethyl)oxan-4-one
SMILESO=C1CCOCC1(O)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c7-6(8,9)5(11)3-12-2-1-4(5)10/h11H,1-3H2
InChIKeyVVTSENIJZGGIBO-UHFFFAOYSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(trifluoromethyl)oxan-4-one?
The IUPAC name of 3-hydroxy-3-(trifluoromethyl)oxan-4-one (CID 59735003) is 3-hydroxy-3-(trifluoromethyl)oxan-4-one.
What is the SMILES notation for 3-hydroxy-3-(trifluoromethyl)oxan-4-one?
The canonical SMILES for 3-hydroxy-3-(trifluoromethyl)oxan-4-one is O=C1CCOCC1(O)C(F)(F)F.
What is the InChIKey of 3-hydroxy-3-(trifluoromethyl)oxan-4-one?
The InChIKey is VVTSENIJZGGIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3/c7-6(8,9)5(11)3-12-2-1-4(5)10/h11H,1-3H2.
What are the key properties of 3-hydroxy-3-(trifluoromethyl)oxan-4-one?
3-hydroxy-3-(trifluoromethyl)oxan-4-one has a molecular weight of 184.11 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(trifluoromethyl)oxan-4-one is sourced from PubChem (CID 59735003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).