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

C20H20F6NO3P — CID 3073005

IUPACbutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20F6NO3P/c1-2-3-14-30-17(28)27-18(19(21,22)23,20(24,25)26)31(29,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H,27,28)
InChIKeyOTSQJIXNOPQACF-UHFFFAOYSA-N
MW467.35 g/mol
LogP5.35
Rot. Bonds7

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

butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 3073005) has the molecular formula C20H20F6NO3P and a molecular weight of 467.35 g/mol. Its IUPAC name is butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID3073005
Molecular FormulaC20H20F6NO3P
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Namebutyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20F6NO3P/c1-2-3-14-30-17(28)27-18(19(21,22)23,20(24,25)26)31(29,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H,27,28)
InChIKeyOTSQJIXNOPQACF-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 3073005) is butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is CCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is OTSQJIXNOPQACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6NO3P/c1-2-3-14-30-17(28)27-18(19(21,22)23,20(24,25)26)31(29,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H,27,28).
What are the key properties of butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 467.35 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 3073005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).