methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate

C9H17F2O5P — CID 10423450

IUPACmethyl 4-diethoxyphosphoryl-4,4-difluorobutanoate
SMILESCCOP(=O)(OCC)C(F)(F)CCC(=O)OC
InChIInChI=1S/C9H17F2O5P/c1-4-15-17(13,16-5-2)9(10,11)7-6-8(12)14-3/h4-7H2,1-3H3
InChIKeyQWWNVDNIRMRCOI-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.80
Rot. Bonds8

About methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate

methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate (PubChem CID 10423450) has the molecular formula C9H17F2O5P and a molecular weight of 274.20 g/mol. Its IUPAC name is methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate.

Molecular Properties

Compound Namemethyl 4-diethoxyphosphoryl-4,4-difluorobutanoate
PubChem CID10423450
Molecular FormulaC9H17F2O5P
Molecular Weight274.20 g/mol
Exact Mass274.08
IUPAC Namemethyl 4-diethoxyphosphoryl-4,4-difluorobutanoate
SMILESCCOP(=O)(OCC)C(F)(F)CCC(=O)OC
InChIInChI=1S/C9H17F2O5P/c1-4-15-17(13,16-5-2)9(10,11)7-6-8(12)14-3/h4-7H2,1-3H3
InChIKeyQWWNVDNIRMRCOI-UHFFFAOYSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Triethyl 2-phosphonobutyrate
CID 229053
Triethyl 4-phosphonobutyrate
CID 281201
Ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate
CID 3262840
Methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate
CID 11024057
Methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-methylbutanoate
CID 92001308
(4-Dibutoxyphosphoryl-4,4-difluoro-3-oxobutyl) acetate
CID 139264093
Ethyl 2-diethoxyphosphoryl-3,3-difluoro-2-methylpropanoate
CID 146170108
Ethyl 3-dimethoxyphosphorylbutanoate
CID 14435706
Ethyl 4-diethoxyphosphoryl-4,4-difluoro-3-methylbutanoate
CID 10357529
Ethyl 4-diethoxyphosphoryl-4,4-difluoro-2-methylbutanoate
CID 10380168
Ethyl 4-diethoxyphosphoryl-4,4-difluorobutanoate
CID 10446794
Ethyl 3,3,3-trifluoro-2-(triethoxy-lambda5-phosphanylidene)propanoate
CID 10860175

Frequently Asked Questions

What is the IUPAC name of methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate?
The IUPAC name of methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate (CID 10423450) is methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate.
What is the SMILES notation for methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate?
The canonical SMILES for methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate is CCOP(=O)(OCC)C(F)(F)CCC(=O)OC.
What is the InChIKey of methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate?
The InChIKey is QWWNVDNIRMRCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2O5P/c1-4-15-17(13,16-5-2)9(10,11)7-6-8(12)14-3/h4-7H2,1-3H3.
What are the key properties of methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate?
methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate has a molecular weight of 274.20 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-diethoxyphosphoryl-4,4-difluorobutanoate is sourced from PubChem (CID 10423450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).