3,3-difluoro-6,6-dimethylheptan-2-one

C9H16F2O — CID 54408621

IUPAC3,3-difluoro-6,6-dimethylheptan-2-one
SMILESCC(=O)C(F)(F)CCC(C)(C)C
InChIInChI=1S/C9H16F2O/c1-7(12)9(10,11)6-5-8(2,3)4/h5-6H2,1-4H3
InChIKeyVSNJJLPUDBPXPY-UHFFFAOYSA-N
MW178.22 g/mol
LogP3.04
Rot. Bonds3

About 3,3-difluoro-6,6-dimethylheptan-2-one

3,3-difluoro-6,6-dimethylheptan-2-one (PubChem CID 54408621) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 3,3-difluoro-6,6-dimethylheptan-2-one.

Molecular Properties

Compound Name3,3-difluoro-6,6-dimethylheptan-2-one
PubChem CID54408621
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name3,3-difluoro-6,6-dimethylheptan-2-one
SMILESCC(=O)C(F)(F)CCC(C)(C)C
InChIInChI=1S/C9H16F2O/c1-7(12)9(10,11)6-5-8(2,3)4/h5-6H2,1-4H3
InChIKeyVSNJJLPUDBPXPY-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6,6-dimethylheptan-2-one?
The IUPAC name of 3,3-difluoro-6,6-dimethylheptan-2-one (CID 54408621) is 3,3-difluoro-6,6-dimethylheptan-2-one.
What is the SMILES notation for 3,3-difluoro-6,6-dimethylheptan-2-one?
The canonical SMILES for 3,3-difluoro-6,6-dimethylheptan-2-one is CC(=O)C(F)(F)CCC(C)(C)C.
What is the InChIKey of 3,3-difluoro-6,6-dimethylheptan-2-one?
The InChIKey is VSNJJLPUDBPXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-7(12)9(10,11)6-5-8(2,3)4/h5-6H2,1-4H3.
What are the key properties of 3,3-difluoro-6,6-dimethylheptan-2-one?
3,3-difluoro-6,6-dimethylheptan-2-one has a molecular weight of 178.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6,6-dimethylheptan-2-one is sourced from PubChem (CID 54408621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).