1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one

C11H18F5O4P — CID 12954317

IUPAC1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C11H18F5O4P/c1-3-5-7-19-21(18,20-8-6-4-2)11(15,16)9(17)10(12,13)14/h3-8H2,1-2H3
InChIKeyFFTWVQCGHXBBSY-UHFFFAOYSA-N
MW340.23 g/mol
LogP4.54
Rot. Bonds10

About 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one

1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one (PubChem CID 12954317) has the molecular formula C11H18F5O4P and a molecular weight of 340.23 g/mol. Its IUPAC name is 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one.

Molecular Properties

Compound Name1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
PubChem CID12954317
Molecular FormulaC11H18F5O4P
Molecular Weight340.23 g/mol
Exact Mass340.09
IUPAC Name1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C11H18F5O4P/c1-3-5-7-19-21(18,20-8-6-4-2)11(15,16)9(17)10(12,13)14/h3-8H2,1-2H3
InChIKeyFFTWVQCGHXBBSY-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 54.54
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

Diethyl (3,3,3-trifluoro-2-oxopropyl)phosphonate
CID 10988630
1-Dibutoxyphosphoryl-1,1-difluoropropan-2-one
CID 12954312
1-Dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 12954314
3-Diethoxyphosphoryl-3-fluorobutan-2-one
CID 12187449
1-Di(propan-2-yloxy)phosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 134875405
3-Di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-one
CID 134894233
Phosphoric acid, dibutyl 2,2,3,3-tetrafluoropropyl ester
CID 6425373
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
(1,1-Difluoro-2-oxopropyl)phosphonic acid diethyl ester
CID 10922308
1-Methyl-2-oxopropylphosphonic acid bis(2,2,2-trifluoroethyl) ester
CID 11001592
2-Oxopropylphosphonic acid bis(2,2,2-trifluoroethyl) ester
CID 11023032

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one?
The IUPAC name of 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one (CID 12954317) is 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one.
What is the SMILES notation for 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one?
The canonical SMILES for 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one is CCCCOP(=O)(OCCCC)C(F)(F)C(=O)C(F)(F)F.
What is the InChIKey of 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one?
The InChIKey is FFTWVQCGHXBBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F5O4P/c1-3-5-7-19-21(18,20-8-6-4-2)11(15,16)9(17)10(12,13)14/h3-8H2,1-2H3.
What are the key properties of 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one?
1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one has a molecular weight of 340.23 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one is sourced from PubChem (CID 12954317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).