4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one

C6H10F2O — CID 13019433

IUPAC4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(CF)CF
InChIInChI=1S/C6H10F2O/c1-5(9)6(2,3-7)4-8/h3-4H2,1-2H3
InChIKeyFMTQEESQZPMFRD-UHFFFAOYSA-N
MW136.14 g/mol
LogP1.52
Rot. Bonds3

About 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one

4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one (PubChem CID 13019433) has the molecular formula C6H10F2O and a molecular weight of 136.14 g/mol. Its IUPAC name is 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one
PubChem CID13019433
Molecular FormulaC6H10F2O
Molecular Weight136.14 g/mol
Exact Mass136.07
IUPAC Name4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(CF)CF
InChIInChI=1S/C6H10F2O/c1-5(9)6(2,3-7)4-8/h3-4H2,1-2H3
InChIKeyFMTQEESQZPMFRD-UHFFFAOYSA-N
XLogP1.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.14
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one?
The IUPAC name of 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one (CID 13019433) is 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one?
The canonical SMILES for 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one is CC(=O)C(C)(CF)CF.
What is the InChIKey of 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one?
The InChIKey is FMTQEESQZPMFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O/c1-5(9)6(2,3-7)4-8/h3-4H2,1-2H3.
What are the key properties of 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one?
4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one has a molecular weight of 136.14 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(fluoromethyl)-3-methylbutan-2-one is sourced from PubChem (CID 13019433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).