4,4-difluoropentan-2-one

C5H8F2O — CID 13053133

IUPAC4,4-difluoropentan-2-one
SMILESCC(=O)CC(C)(F)F
InChIInChI=1S/C5H8F2O/c1-4(8)3-5(2,6)7/h3H2,1-2H3
InChIKeyOFFVSNBZABDUCS-UHFFFAOYSA-N
MW122.11 g/mol
LogP1.62
Rot. Bonds2

About 4,4-difluoropentan-2-one

4,4-difluoropentan-2-one (PubChem CID 13053133) has the molecular formula C5H8F2O and a molecular weight of 122.11 g/mol. Its IUPAC name is 4,4-difluoropentan-2-one.

Molecular Properties

Compound Name4,4-difluoropentan-2-one
PubChem CID13053133
Molecular FormulaC5H8F2O
Molecular Weight122.11 g/mol
Exact Mass122.05
IUPAC Name4,4-difluoropentan-2-one
SMILESCC(=O)CC(C)(F)F
InChIInChI=1S/C5H8F2O/c1-4(8)3-5(2,6)7/h3H2,1-2H3
InChIKeyOFFVSNBZABDUCS-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.11
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,4-difluoropentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropentan-2-one?
The IUPAC name of 4,4-difluoropentan-2-one (CID 13053133) is 4,4-difluoropentan-2-one.
What is the SMILES notation for 4,4-difluoropentan-2-one?
The canonical SMILES for 4,4-difluoropentan-2-one is CC(=O)CC(C)(F)F.
What is the InChIKey of 4,4-difluoropentan-2-one?
The InChIKey is OFFVSNBZABDUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O/c1-4(8)3-5(2,6)7/h3H2,1-2H3.
What are the key properties of 4,4-difluoropentan-2-one?
4,4-difluoropentan-2-one has a molecular weight of 122.11 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropentan-2-one is sourced from PubChem (CID 13053133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).