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

C12H18F8NO5P — CID 15194576

IUPACethyl N-(1-diethoxyphosphoryl-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)(OCC)OCC
InChIInChI=1S/C12H18F8NO5P/c1-4-24-9(22)21-8(27(23,25-5-2)26-6-3)11(17,18)12(19,20)10(15,16)7(13)14/h7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyBXBQHKOFGJLUTR-UHFFFAOYSA-N
MW439.24 g/mol
LogP4.50
Rot. Bonds11

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

ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate (PubChem CID 15194576) has the molecular formula C12H18F8NO5P and a molecular weight of 439.24 g/mol. Its IUPAC name is ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate
PubChem CID15194576
Molecular FormulaC12H18F8NO5P
Molecular Weight439.24 g/mol
Exact Mass439.08
IUPAC Nameethyl N-(1-diethoxyphosphoryl-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)(OCC)OCC
InChIInChI=1S/C12H18F8NO5P/c1-4-24-9(22)21-8(27(23,25-5-2)26-6-3)11(17,18)12(19,20)10(15,16)7(13)14/h7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyBXBQHKOFGJLUTR-UHFFFAOYSA-N
XLogP4.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2325317
[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
CID 12063673
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate
CID 25108204
3-diethoxyphosphoryl-1,1,1,3-tetrafluoropropan-2-one
CID 51350832
N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2305152
2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropane
CID 12757470
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
methyl N-[(1R)-2,2,3,3,4,4,5,5-octafluoro-1-hydroxypentyl]carbamate
CID 2303347
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
CID 10926473
ethyl N-(2-dipropoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 15001729
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
The IUPAC name of ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate (CID 15194576) is ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate.
What is the SMILES notation for ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
The canonical SMILES for ethyl N-(1-diethoxyphosphoryl-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)(OCC)OCC.
What is the InChIKey of ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
The InChIKey is BXBQHKOFGJLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F8NO5P/c1-4-24-9(22)21-8(27(23,25-5-2)26-6-3)11(17,18)12(19,20)10(15,16)7(13)14/h7-8H,4-6H2,1-3H3,(H,21,22).
What are the key properties of ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate?
ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate has a molecular weight of 439.24 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate is sourced from PubChem (CID 15194576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).