ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate

C20H18F8NO3P — CID 4175596

IUPACethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate
SMILESCCOC(=O)NC(C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18F8NO3P/c1-2-32-17(30)29-16(19(25,26)20(27,28)18(23,24)15(21)22)33(31,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H,29,30)
InChIKeyHOJHMVPIJPIFPX-UHFFFAOYSA-N
MW503.33 g/mol
LogP5.24
Rot. Bonds9

About ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate

ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate (PubChem CID 4175596) has the molecular formula C20H18F8NO3P and a molecular weight of 503.33 g/mol. Its IUPAC name is ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate
PubChem CID4175596
Molecular FormulaC20H18F8NO3P
Molecular Weight503.33 g/mol
Exact Mass503.09
IUPAC Nameethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate
SMILESCCOC(=O)NC(C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18F8NO3P/c1-2-32-17(30)29-16(19(25,26)20(27,28)18(23,24)15(21)22)33(31,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H,29,30)
InChIKeyHOJHMVPIJPIFPX-UHFFFAOYSA-N
XLogP5.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.33
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
The IUPAC name of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate (CID 4175596) is ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate.
What is the SMILES notation for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
The canonical SMILES for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate is CCOC(=O)NC(C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
The InChIKey is HOJHMVPIJPIFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8NO3P/c1-2-32-17(30)29-16(19(25,26)20(27,28)18(23,24)15(21)22)33(31,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H,29,30).
What are the key properties of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate has a molecular weight of 503.33 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate is sourced from PubChem (CID 4175596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).