4-fluoro-3,3-dimethylbutan-2-one

C6H11FO — CID 13019441

IUPAC4-fluoro-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CF
InChIInChI=1S/C6H11FO/c1-5(8)6(2,3)4-7/h4H2,1-3H3
InChIKeyJHVZDULURDIGDW-UHFFFAOYSA-N
MW118.15 g/mol
LogP1.57
Rot. Bonds2

About 4-fluoro-3,3-dimethylbutan-2-one

4-fluoro-3,3-dimethylbutan-2-one (PubChem CID 13019441) has the molecular formula C6H11FO and a molecular weight of 118.15 g/mol. Its IUPAC name is 4-fluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-fluoro-3,3-dimethylbutan-2-one
PubChem CID13019441
Molecular FormulaC6H11FO
Molecular Weight118.15 g/mol
Exact Mass118.08
IUPAC Name4-fluoro-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CF
InChIInChI=1S/C6H11FO/c1-5(8)6(2,3)4-7/h4H2,1-3H3
InChIKeyJHVZDULURDIGDW-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.15
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 4-fluoro-3,3-dimethylbutan-2-one (CID 13019441) is 4-fluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-fluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-fluoro-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)CF.
What is the InChIKey of 4-fluoro-3,3-dimethylbutan-2-one?
The InChIKey is JHVZDULURDIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO/c1-5(8)6(2,3)4-7/h4H2,1-3H3.
What are the key properties of 4-fluoro-3,3-dimethylbutan-2-one?
4-fluoro-3,3-dimethylbutan-2-one has a molecular weight of 118.15 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 13019441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).