1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one

C13H25F2O4P — CID 12954314

IUPAC1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(C)C
InChIInChI=1S/C13H25F2O4P/c1-5-7-9-18-20(17,19-10-8-6-2)13(14,15)12(16)11(3)4/h11H,5-10H2,1-4H3
InChIKeyOTOYKXAFEFIMKC-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.63
Rot. Bonds11

About 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one

1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one (PubChem CID 12954314) has the molecular formula C13H25F2O4P and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
PubChem CID12954314
Molecular FormulaC13H25F2O4P
Molecular Weight314.31 g/mol
Exact Mass314.15
IUPAC Name1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(C)C
InChIInChI=1S/C13H25F2O4P/c1-5-7-9-18-20(17,19-10-8-6-2)13(14,15)12(16)11(3)4/h11H,5-10H2,1-4H3
InChIKeyOTOYKXAFEFIMKC-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-Dibutoxyphosphoryl-1,1-difluoropropan-2-one
CID 12954312
1-Dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
CID 12954317
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
1-Dipropoxyphosphoryl-1,1-difluoropropan-2-one
CID 121429386
4-Dipropoxyphosphoryl-4,4-difluorobutan-2-one
CID 121429465
1-Dipropoxyphosphoryl-1,1-difluoro-4-methylpentan-3-one
CID 121443919
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
CID 121443920
(1,1-Difluoro-3-methyl-2-oxobutyl)-pentoxyphosphinic acid
CID 121443926
1-Dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 121443928
1-Dipropoxyphosphoryl-1,1-difluoropentan-3-one
CID 130456024
Ethoxy-oxo-[3-oxo-2-(trifluoromethyl)butyl]phosphanium
CID 130464058

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
The IUPAC name of 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one (CID 12954314) is 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
The canonical SMILES for 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one is CCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(C)C.
What is the InChIKey of 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
The InChIKey is OTOYKXAFEFIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2O4P/c1-5-7-9-18-20(17,19-10-8-6-2)13(14,15)12(16)11(3)4/h11H,5-10H2,1-4H3.
What are the key properties of 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one has a molecular weight of 314.31 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one is sourced from PubChem (CID 12954314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).