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

C21H22F6NO3P — CID 2781221

IUPACpentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22F6NO3P/c1-2-3-10-15-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3,(H,28,29)
InChIKeyJTEVMXZURCJHTD-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.74
Rot. Bonds8

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

pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 2781221) has the molecular formula C21H22F6NO3P and a molecular weight of 481.37 g/mol. Its IUPAC name is pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Namepentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID2781221
Molecular FormulaC21H22F6NO3P
Molecular Weight481.37 g/mol
Exact Mass481.12
IUPAC Namepentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22F6NO3P/c1-2-3-10-15-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3,(H,28,29)
InChIKeyJTEVMXZURCJHTD-UHFFFAOYSA-N
XLogP5.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.74
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 pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 2781221) is pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is CCCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is JTEVMXZURCJHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6NO3P/c1-2-3-10-15-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3,(H,28,29).
What are the key properties of pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 481.37 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 2781221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).