benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate

C14H17F3NO5P — CID 85425072

IUPACbenzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
SMILESCCOP(=O)(OCC)C(=NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3NO5P/c1-3-22-24(20,23-4-2)12(14(15,16)17)18-13(19)21-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyKUTBZBIAGSGSBU-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.55
Rot. Bonds7

About benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate

benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate (PubChem CID 85425072) has the molecular formula C14H17F3NO5P and a molecular weight of 367.26 g/mol. Its IUPAC name is benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
PubChem CID85425072
Molecular FormulaC14H17F3NO5P
Molecular Weight367.26 g/mol
Exact Mass367.08
IUPAC Namebenzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
SMILESCCOP(=O)(OCC)C(=NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3NO5P/c1-3-22-24(20,23-4-2)12(14(15,16)17)18-13(19)21-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyKUTBZBIAGSGSBU-UHFFFAOYSA-N
XLogP4.55
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
The IUPAC name of benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate (CID 85425072) is benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate.
What is the SMILES notation for benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
The canonical SMILES for benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate is CCOP(=O)(OCC)C(=NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
The InChIKey is KUTBZBIAGSGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3NO5P/c1-3-22-24(20,23-4-2)12(14(15,16)17)18-13(19)21-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate has a molecular weight of 367.26 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate is sourced from PubChem (CID 85425072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).