2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one

C10H18F2O2 — CID 130457040

IUPAC2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)OCC(F)F
InChIInChI=1S/C10H18F2O2/c1-5-7(2)9(13)10(3,4)14-6-8(11)12/h7-8H,5-6H2,1-4H3
InChIKeyVJQMGUATVCTAAS-UHFFFAOYSA-N
MW208.25 g/mol
LogP2.66
Rot. Bonds6

About 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one

2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one (PubChem CID 130457040) has the molecular formula C10H18F2O2 and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one
PubChem CID130457040
Molecular FormulaC10H18F2O2
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)OCC(F)F
InChIInChI=1S/C10H18F2O2/c1-5-7(2)9(13)10(3,4)14-6-8(11)12/h7-8H,5-6H2,1-4H3
InChIKeyVJQMGUATVCTAAS-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one?
The IUPAC name of 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one (CID 130457040) is 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one?
The canonical SMILES for 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one is CCC(C)C(=O)C(C)(C)OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one?
The InChIKey is VJQMGUATVCTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2/c1-5-7(2)9(13)10(3,4)14-6-8(11)12/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one?
2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one has a molecular weight of 208.25 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-2,4-dimethylhexan-3-one is sourced from PubChem (CID 130457040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).