1-diethoxyphosphoryl-1,1-difluorooctane

C12H25F2O3P — CID 10039613

IUPAC1-diethoxyphosphoryl-1,1-difluorooctane
SMILESCCCCCCCC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H25F2O3P/c1-4-7-8-9-10-11-12(13,14)18(15,16-5-2)17-6-3/h4-11H2,1-3H3
InChIKeyWEERBHBQVYJTGI-UHFFFAOYSA-N
MW286.30 g/mol
LogP5.21
Rot. Bonds11

About 1-diethoxyphosphoryl-1,1-difluorooctane

1-diethoxyphosphoryl-1,1-difluorooctane (PubChem CID 10039613) has the molecular formula C12H25F2O3P and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1-difluorooctane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1-difluorooctane
PubChem CID10039613
Molecular FormulaC12H25F2O3P
Molecular Weight286.30 g/mol
Exact Mass286.15
IUPAC Name1-diethoxyphosphoryl-1,1-difluorooctane
SMILESCCCCCCCC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H25F2O3P/c1-4-7-8-9-10-11-12(13,14)18(15,16-5-2)17-6-3/h4-11H2,1-3H3
InChIKeyWEERBHBQVYJTGI-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.30
LogP ≤ 55.21
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

(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)phosphonic acid diethyl ester
CID 11070933
Diethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonate
CID 12175336
Ethyl octylphosphonofluoridate
CID 21080074
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonatato
CID 91997797
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate
CID 91998022
Dimethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate
CID 99707415
Diethyl (3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphonate
CID 85888424
Ethyl hydrogen (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonate
CID 98463174
Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phosphonate
CID 12175338
Dipropan-2-yl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate
CID 91998151
1,1-Difluorohexylphosphonic acid diethyl ester
CID 10445215
1-Diethoxyphosphoryl-1,1-difluoro-3-iodooctane
CID 10070240

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,1-difluorooctane?
The IUPAC name of 1-diethoxyphosphoryl-1,1-difluorooctane (CID 10039613) is 1-diethoxyphosphoryl-1,1-difluorooctane.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1-difluorooctane?
The canonical SMILES for 1-diethoxyphosphoryl-1,1-difluorooctane is CCCCCCCC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1,1-difluorooctane?
The InChIKey is WEERBHBQVYJTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2O3P/c1-4-7-8-9-10-11-12(13,14)18(15,16-5-2)17-6-3/h4-11H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1,1-difluorooctane?
1-diethoxyphosphoryl-1,1-difluorooctane has a molecular weight of 286.30 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,1-difluorooctane is sourced from PubChem (CID 10039613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).