2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one

C13H22F2O2 — CID 130457264

IUPAC2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)C1CCC(F)(F)CO1
InChIInChI=1S/C13H22F2O2/c1-5-9(2)11(16)12(3,4)10-6-7-13(14,15)8-17-10/h9-10H,5-8H2,1-4H3
InChIKeyNODZVFOEHUZJCR-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.44
Rot. Bonds4

About 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one

2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one (PubChem CID 130457264) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one.

Molecular Properties

Compound Name2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one
PubChem CID130457264
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)C1CCC(F)(F)CO1
InChIInChI=1S/C13H22F2O2/c1-5-9(2)11(16)12(3,4)10-6-7-13(14,15)8-17-10/h9-10H,5-8H2,1-4H3
InChIKeyNODZVFOEHUZJCR-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 89285
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3,3-Dimethyl-1-(oxan-2-yl)butan-2-one
CID 12955156
3-Fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one
CID 10956236
4,4-Difluoro-5-methyl-5-(oxan-2-yl)hexanal
CID 57108830
Methyl 2-(5,5-difluorooxan-2-yl)-2-methylpropanoate
CID 89686599
1-[4,4-Difluoro-1-(methoxymethyl)cyclohexyl]-2-methylpropan-1-one
CID 89692026
2-(5,5-Difluorooxan-2-yl)-2,4-dimethylpentan-3-one
CID 89692476
1,1-Difluoro-3-methyl-1-(oxan-2-yl)butan-2-one
CID 89692590
1-[4,4-Difluoro-1-(methoxymethyl)cyclohexyl]ethanone
CID 89694458
3-(5,5-Difluorooxan-2-yl)-3-methylbutan-2-one
CID 89694475
1-(4,4-Difluorocyclohexyl)-1-hydroxy-2,2,4-trimethylpentan-3-one
CID 117815673

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one?
The IUPAC name of 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one (CID 130457264) is 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one.
What is the SMILES notation for 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one?
The canonical SMILES for 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one is CCC(C)C(=O)C(C)(C)C1CCC(F)(F)CO1.
What is the InChIKey of 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one?
The InChIKey is NODZVFOEHUZJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-5-9(2)11(16)12(3,4)10-6-7-13(14,15)8-17-10/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one?
2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one has a molecular weight of 248.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorooxan-2-yl)-2,4-dimethylhexan-3-one is sourced from PubChem (CID 130457264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).