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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Related Compounds

1-fluoro-2,2,4,4-tetramethylpentan-3-one
CID 13238886
6-fluoro-5,5-dimethylhexane-2,4-dione
CID 151716617
4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid
CID 159174995
5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3,3,5-trimethylhex-5-en-2-one
CID 22159646
5,5-dihydroxy-3,3-dimethylpentan-2-one
CID 22951477
3,3,5-trimethylhexan-2-one
CID 2776079
3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one
CID 155207459
4-amino-5-fluoro-4-methylpentan-2-one
CID 155006438
3,3,6-trimethylheptan-2-one
CID 55274452
4,4-dimethyl-5-oxohexanoyl chloride
CID 19354061

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).