1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane

C16H33F2O3P — CID 15272233

IUPAC1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane
SMILESCCCCCCCCCC(C)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C16H33F2O3P/c1-5-8-9-10-11-12-13-14-15(4)16(17,18)22(19,20-6-2)21-7-3/h15H,5-14H2,1-4H3
InChIKeyQMKAAKPOHZAVHC-UHFFFAOYSA-N
MW342.41 g/mol
LogP6.62
Rot. Bonds14

About 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane

1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane (PubChem CID 15272233) has the molecular formula C16H33F2O3P and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane
PubChem CID15272233
Molecular FormulaC16H33F2O3P
Molecular Weight342.41 g/mol
Exact Mass342.21
IUPAC Name1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane
SMILESCCCCCCCCCC(C)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C16H33F2O3P/c1-5-8-9-10-11-12-13-14-15(4)16(17,18)22(19,20-6-2)21-7-3/h15H,5-14H2,1-4H3
InChIKeyQMKAAKPOHZAVHC-UHFFFAOYSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.41
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tributyl-[diethoxyphosphoryl(difluoro)methyl]phosphanium
CID 71317741
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
1,1-dichloro-1-diethoxyphosphorylheptan-2-ol
CID 23128735
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100
2,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methylundecane
CID 151916088
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
2-methoxy-2,3-dimethylundecane
CID 150941081
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
ethyl bis(2-heptylundecyl) phosphate
CID 10963237

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane?
The IUPAC name of 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane (CID 15272233) is 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane?
The canonical SMILES for 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane is CCCCCCCCCC(C)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane?
The InChIKey is QMKAAKPOHZAVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33F2O3P/c1-5-8-9-10-11-12-13-14-15(4)16(17,18)22(19,20-6-2)21-7-3/h15H,5-14H2,1-4H3.
What are the key properties of 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane?
1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane has a molecular weight of 342.41 g/mol, XLogP of 6.62, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane is sourced from PubChem (CID 15272233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).