1,1,1-trifluoro-4-hydroxypentan-2-one

C5H7F3O2 — CID 3461666

IUPAC1,1,1-trifluoro-4-hydroxypentan-2-one
SMILESCC(O)CC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-3(9)2-4(10)5(6,7)8/h3,9H,2H2,1H3
InChIKeyQMWQXHSXRNEPIG-UHFFFAOYSA-N
MW156.10 g/mol
LogP0.89
Rot. Bonds2

About 1,1,1-trifluoro-4-hydroxypentan-2-one

1,1,1-trifluoro-4-hydroxypentan-2-one (PubChem CID 3461666) has the molecular formula C5H7F3O2 and a molecular weight of 156.10 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxypentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxypentan-2-one
PubChem CID3461666
Molecular FormulaC5H7F3O2
Molecular Weight156.10 g/mol
Exact Mass156.04
IUPAC Name1,1,1-trifluoro-4-hydroxypentan-2-one
SMILESCC(O)CC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O2/c1-3(9)2-4(10)5(6,7)8/h3,9H,2H2,1H3
InChIKeyQMWQXHSXRNEPIG-UHFFFAOYSA-N
XLogP0.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxypentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxypentan-2-one (CID 3461666) is 1,1,1-trifluoro-4-hydroxypentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxypentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxypentan-2-one is CC(O)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxypentan-2-one?
The InChIKey is QMWQXHSXRNEPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2/c1-3(9)2-4(10)5(6,7)8/h3,9H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-hydroxypentan-2-one?
1,1,1-trifluoro-4-hydroxypentan-2-one has a molecular weight of 156.10 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxypentan-2-one is sourced from PubChem (CID 3461666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).