methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate

C19H16F8NO3P — CID 2332340

IUPACmethyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate
SMILESCOC(=O)N[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16F8NO3P/c1-31-16(29)28-15(18(24,25)19(26,27)17(22,23)14(20)21)32(30,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,28,29)/t15-/m0/s1
InChIKeyHTSNWPSSFCJLSG-HNNXBMFYSA-N
MW489.30 g/mol
LogP4.85
Rot. Bonds8

About methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate

methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate (PubChem CID 2332340) has the molecular formula C19H16F8NO3P and a molecular weight of 489.30 g/mol. Its IUPAC name is methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate
PubChem CID2332340
Molecular FormulaC19H16F8NO3P
Molecular Weight489.30 g/mol
Exact Mass489.07
IUPAC Namemethyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate
SMILESCOC(=O)N[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16F8NO3P/c1-31-16(29)28-15(18(24,25)19(26,27)17(22,23)14(20)21)32(30,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,28,29)/t15-/m0/s1
InChIKeyHTSNWPSSFCJLSG-HNNXBMFYSA-N
XLogP4.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.30
LogP ≤ 54.85
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 methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate (CID 2332340) is methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate is COC(=O)N[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate?
The InChIKey is HTSNWPSSFCJLSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F8NO3P/c1-31-16(29)28-15(18(24,25)19(26,27)17(22,23)14(20)21)32(30,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,28,29)/t15-/m0/s1.
What are the key properties of methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate?
methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate has a molecular weight of 489.30 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-diphenylphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl]carbamate is sourced from PubChem (CID 2332340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).