ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate

C22H18F12NO3P — CID 15415249

IUPACethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate
SMILESCCOC(=O)NC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18F12NO3P/c1-2-38-17(36)35-16(39(37,13-9-5-3-6-10-13)14-11-7-4-8-12-14)19(27,28)21(31,32)22(33,34)20(29,30)18(25,26)15(23)24/h3-12,15-16H,2H2,1H3,(H,35,36)
InChIKeyLJMZTHRSPPALBY-UHFFFAOYSA-N
MW603.34 g/mol
LogP6.51
Rot. Bonds11

About ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate

ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate (PubChem CID 15415249) has the molecular formula C22H18F12NO3P and a molecular weight of 603.34 g/mol. Its IUPAC name is ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate
PubChem CID15415249
Molecular FormulaC22H18F12NO3P
Molecular Weight603.34 g/mol
Exact Mass603.08
IUPAC Nameethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate
SMILESCCOC(=O)NC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18F12NO3P/c1-2-38-17(36)35-16(39(37,13-9-5-3-6-10-13)14-11-7-4-8-12-14)19(27,28)21(31,32)22(33,34)20(29,30)18(25,26)15(23)24/h3-12,15-16H,2H2,1H3,(H,35,36)
InChIKeyLJMZTHRSPPALBY-UHFFFAOYSA-N
XLogP6.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.34
LogP ≤ 56.51
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-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate?
The IUPAC name of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate (CID 15415249) is ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate.
What is the SMILES notation for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate?
The canonical SMILES for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate is CCOC(=O)NC(C(F)(F)C(F)(F)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-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate?
The InChIKey is LJMZTHRSPPALBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F12NO3P/c1-2-38-17(36)35-16(39(37,13-9-5-3-6-10-13)14-11-7-4-8-12-14)19(27,28)21(31,32)22(33,34)20(29,30)18(25,26)15(23)24/h3-12,15-16H,2H2,1H3,(H,35,36).
What are the key properties of ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate?
ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate has a molecular weight of 603.34 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-diphenylphosphoryl-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)carbamate is sourced from PubChem (CID 15415249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).