4,4-difluoro-3-methylpentan-2-one

C6H10F2O — CID 13053140

IUPAC4,4-difluoro-3-methylpentan-2-one
SMILESCC(=O)C(C)C(C)(F)F
InChIInChI=1S/C6H10F2O/c1-4(5(2)9)6(3,7)8/h4H,1-3H3
InChIKeyMXUMIBGALGIEHE-UHFFFAOYSA-N
MW136.14 g/mol
LogP1.87
Rot. Bonds2

About 4,4-difluoro-3-methylpentan-2-one

4,4-difluoro-3-methylpentan-2-one (PubChem CID 13053140) has the molecular formula C6H10F2O and a molecular weight of 136.14 g/mol. Its IUPAC name is 4,4-difluoro-3-methylpentan-2-one.

Molecular Properties

Compound Name4,4-difluoro-3-methylpentan-2-one
PubChem CID13053140
Molecular FormulaC6H10F2O
Molecular Weight136.14 g/mol
Exact Mass136.07
IUPAC Name4,4-difluoro-3-methylpentan-2-one
SMILESCC(=O)C(C)C(C)(F)F
InChIInChI=1S/C6H10F2O/c1-4(5(2)9)6(3,7)8/h4H,1-3H3
InChIKeyMXUMIBGALGIEHE-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methylpentan-2-one?
The IUPAC name of 4,4-difluoro-3-methylpentan-2-one (CID 13053140) is 4,4-difluoro-3-methylpentan-2-one.
What is the SMILES notation for 4,4-difluoro-3-methylpentan-2-one?
The canonical SMILES for 4,4-difluoro-3-methylpentan-2-one is CC(=O)C(C)C(C)(F)F.
What is the InChIKey of 4,4-difluoro-3-methylpentan-2-one?
The InChIKey is MXUMIBGALGIEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O/c1-4(5(2)9)6(3,7)8/h4H,1-3H3.
What are the key properties of 4,4-difluoro-3-methylpentan-2-one?
4,4-difluoro-3-methylpentan-2-one has a molecular weight of 136.14 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylpentan-2-one is sourced from PubChem (CID 13053140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).