1-dibutoxyphosphoryl-1,1-difluoropropan-2-one

C11H21F2O4P — CID 12954312

IUPAC1-dibutoxyphosphoryl-1,1-difluoropropan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(C)=O
InChIInChI=1S/C11H21F2O4P/c1-4-6-8-16-18(15,17-9-7-5-2)11(12,13)10(3)14/h4-9H2,1-3H3
InChIKeySNDLRXAPFGSUFR-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.99
Rot. Bonds10

About 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one

1-dibutoxyphosphoryl-1,1-difluoropropan-2-one (PubChem CID 12954312) has the molecular formula C11H21F2O4P and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-dibutoxyphosphoryl-1,1-difluoropropan-2-one
PubChem CID12954312
Molecular FormulaC11H21F2O4P
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name1-dibutoxyphosphoryl-1,1-difluoropropan-2-one
SMILESCCCCOP(=O)(OCCCC)C(F)(F)C(C)=O
InChIInChI=1S/C11H21F2O4P/c1-4-6-8-16-18(15,17-9-7-5-2)11(12,13)10(3)14/h4-9H2,1-3H3
InChIKeySNDLRXAPFGSUFR-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.99
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-[Butoxy(trifluoromethyl)phosphoryl]oxybutane
CID 15750796
1-Dibutoxyphosphoryl-1,1-difluoro-3-methylbutan-2-one
CID 12954314
Dimethyl (3,3,3-trifluoro-2-oxopropyl)phosphonate
CID 57624845
Phosphoric acid, dibutyl (2,2,2-trifluoroethyl) ester
CID 6424864
3-Diethoxyphosphoryl-3-fluorobutan-2-one
CID 12187449
1-Dibutoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
CID 12954317
1-Diethoxyphosphoryl-1-fluorobutan-2-one
CID 14169140
3-Di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-one
CID 134894233
4-Diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one
CID 164668429
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
(1,1-Difluoro-2-oxopropyl)phosphonic acid diethyl ester
CID 10922308

Frequently Asked Questions

What is the IUPAC name of 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one?
The IUPAC name of 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one (CID 12954312) is 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one?
The canonical SMILES for 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one is CCCCOP(=O)(OCCCC)C(F)(F)C(C)=O.
What is the InChIKey of 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one?
The InChIKey is SNDLRXAPFGSUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2O4P/c1-4-6-8-16-18(15,17-9-7-5-2)11(12,13)10(3)14/h4-9H2,1-3H3.
What are the key properties of 1-dibutoxyphosphoryl-1,1-difluoropropan-2-one?
1-dibutoxyphosphoryl-1,1-difluoropropan-2-one has a molecular weight of 286.25 g/mol, XLogP of 3.99, 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-difluoropropan-2-one is sourced from PubChem (CID 12954312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).