3-fluoro-3-methylbutan-2-one

C5H9FO — CID 12531590

IUPAC3-fluoro-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)F
InChIInChI=1S/C5H9FO/c1-4(7)5(2,3)6/h1-3H3
InChIKeyRYPJPIBQBIHZJB-UHFFFAOYSA-N
MW104.12 g/mol
LogP1.32
Rot. Bonds1

About 3-fluoro-3-methylbutan-2-one

3-fluoro-3-methylbutan-2-one (PubChem CID 12531590) has the molecular formula C5H9FO and a molecular weight of 104.12 g/mol. Its IUPAC name is 3-fluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-fluoro-3-methylbutan-2-one
PubChem CID12531590
Molecular FormulaC5H9FO
Molecular Weight104.12 g/mol
Exact Mass104.06
IUPAC Name3-fluoro-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)F
InChIInChI=1S/C5H9FO/c1-4(7)5(2,3)6/h1-3H3
InChIKeyRYPJPIBQBIHZJB-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.12
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methylbutan-2-one?
The IUPAC name of 3-fluoro-3-methylbutan-2-one (CID 12531590) is 3-fluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-fluoro-3-methylbutan-2-one?
The canonical SMILES for 3-fluoro-3-methylbutan-2-one is CC(=O)C(C)(C)F.
What is the InChIKey of 3-fluoro-3-methylbutan-2-one?
The InChIKey is RYPJPIBQBIHZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO/c1-4(7)5(2,3)6/h1-3H3.
What are the key properties of 3-fluoro-3-methylbutan-2-one?
3-fluoro-3-methylbutan-2-one has a molecular weight of 104.12 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methylbutan-2-one is sourced from PubChem (CID 12531590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).