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

C11H21F2O4P — CID 121443928

IUPAC1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
SMILESCCCOP(=O)(OCCC)C(F)(F)C(=O)C(C)C
InChIInChI=1S/C11H21F2O4P/c1-5-7-16-18(15,17-8-6-2)11(12,13)10(14)9(3)4/h9H,5-8H2,1-4H3
InChIKeyPGWSAGZAZHOFNE-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.85
Rot. Bonds9

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

1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one (PubChem CID 121443928) has the molecular formula C11H21F2O4P and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
PubChem CID121443928
Molecular FormulaC11H21F2O4P
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
SMILESCCCOP(=O)(OCCC)C(F)(F)C(=O)C(C)C
InChIInChI=1S/C11H21F2O4P/c1-5-7-16-18(15,17-8-6-2)11(12,13)10(14)9(3)4/h9H,5-8H2,1-4H3
InChIKeyPGWSAGZAZHOFNE-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, (3-methyl-2-oxobutyl)-, diethyl ester
CID 11831018
1-Dibutoxyphosphoryl-1,1-difluoropropan-2-one
CID 12954312
1-Dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 12954314
Diethyl (2-methyl-3-oxobutan-2-yl)phosphonate
CID 14267358
3-Diethoxyphosphoryl-3-fluorobutan-2-one
CID 12187449
Diethyl (2-methyl-3-oxobutyl)phosphonate
CID 88081101
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]-2-methylpropan-1-one
CID 87699914
1-Dipropoxyphosphoryl-1,1-difluoropropan-2-one
CID 121429386
4-Dipropoxyphosphoryl-4,4-difluorobutan-2-one
CID 121429465
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one
CID 121443917

Frequently Asked Questions

What is the IUPAC name of 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
The IUPAC name of 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one (CID 121443928) is 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
The canonical SMILES for 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one is CCCOP(=O)(OCCC)C(F)(F)C(=O)C(C)C.
What is the InChIKey of 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
The InChIKey is PGWSAGZAZHOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2O4P/c1-5-7-16-18(15,17-8-6-2)11(12,13)10(14)9(3)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one?
1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one has a molecular weight of 286.25 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dipropoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one is sourced from PubChem (CID 121443928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).