4,4,4-trifluorobutan-2-one

C4H5F3O — CID 539001

IUPAC4,4,4-trifluorobutan-2-one
SMILESCC(=O)CC(F)(F)F
InChIInChI=1S/C4H5F3O/c1-3(8)2-4(5,6)7/h2H2,1H3
InChIKeyBTXXTMOWISPQSJ-UHFFFAOYSA-N
MW126.08 g/mol
LogP1.53
Rot. Bonds1

About 4,4,4-trifluorobutan-2-one

4,4,4-trifluorobutan-2-one (PubChem CID 539001) has the molecular formula C4H5F3O and a molecular weight of 126.08 g/mol. Its IUPAC name is 4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name4,4,4-trifluorobutan-2-one
PubChem CID539001
Molecular FormulaC4H5F3O
Molecular Weight126.08 g/mol
Exact Mass126.03
IUPAC Name4,4,4-trifluorobutan-2-one
SMILESCC(=O)CC(F)(F)F
InChIInChI=1S/C4H5F3O/c1-3(8)2-4(5,6)7/h2H2,1H3
InChIKeyBTXXTMOWISPQSJ-UHFFFAOYSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.08
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutan-2-one?
The IUPAC name of 4,4,4-trifluorobutan-2-one (CID 539001) is 4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 4,4,4-trifluorobutan-2-one?
The canonical SMILES for 4,4,4-trifluorobutan-2-one is CC(=O)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutan-2-one?
The InChIKey is BTXXTMOWISPQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O/c1-3(8)2-4(5,6)7/h2H2,1H3.
What are the key properties of 4,4,4-trifluorobutan-2-one?
4,4,4-trifluorobutan-2-one has a molecular weight of 126.08 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 539001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).