ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

C18H16F6NO3P — CID 2063395

IUPACethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F6NO3P/c1-2-28-15(26)25-16(17(19,20)21,18(22,23)24)29(27,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,25,26)
InChIKeyKNWONAYBIUJACC-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.57
Rot. Bonds5

About ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 2063395) has the molecular formula C18H16F6NO3P and a molecular weight of 439.29 g/mol. Its IUPAC name is ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID2063395
Molecular FormulaC18H16F6NO3P
Molecular Weight439.29 g/mol
Exact Mass439.08
IUPAC Nameethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F6NO3P/c1-2-28-15(26)25-16(17(19,20)21,18(22,23)24)29(27,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,25,26)
InChIKeyKNWONAYBIUJACC-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 2063395) is ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is KNWONAYBIUJACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6NO3P/c1-2-28-15(26)25-16(17(19,20)21,18(22,23)24)29(27,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,25,26).
What are the key properties of ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 439.29 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 2063395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).