3,3-difluoro-4-hydroxyheptan-2-one

C7H12F2O2 — CID 13172575

IUPAC3,3-difluoro-4-hydroxyheptan-2-one
SMILESCCCC(O)C(F)(F)C(C)=O
InChIInChI=1S/C7H12F2O2/c1-3-4-6(11)7(8,9)5(2)10/h6,11H,3-4H2,1-2H3
InChIKeyPFQYUIUGTKAMMV-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.37
Rot. Bonds4

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

3,3-difluoro-4-hydroxyheptan-2-one (PubChem CID 13172575) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is 3,3-difluoro-4-hydroxyheptan-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-hydroxyheptan-2-one
PubChem CID13172575
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name3,3-difluoro-4-hydroxyheptan-2-one
SMILESCCCC(O)C(F)(F)C(C)=O
InChIInChI=1S/C7H12F2O2/c1-3-4-6(11)7(8,9)5(2)10/h6,11H,3-4H2,1-2H3
InChIKeyPFQYUIUGTKAMMV-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-hydroxyheptan-2-one?
The IUPAC name of 3,3-difluoro-4-hydroxyheptan-2-one (CID 13172575) is 3,3-difluoro-4-hydroxyheptan-2-one.
What is the SMILES notation for 3,3-difluoro-4-hydroxyheptan-2-one?
The canonical SMILES for 3,3-difluoro-4-hydroxyheptan-2-one is CCCC(O)C(F)(F)C(C)=O.
What is the InChIKey of 3,3-difluoro-4-hydroxyheptan-2-one?
The InChIKey is PFQYUIUGTKAMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2/c1-3-4-6(11)7(8,9)5(2)10/h6,11H,3-4H2,1-2H3.
What are the key properties of 3,3-difluoro-4-hydroxyheptan-2-one?
3,3-difluoro-4-hydroxyheptan-2-one has a molecular weight of 166.17 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-hydroxyheptan-2-one is sourced from PubChem (CID 13172575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).