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

C14H19F3NO5P — CID 11100706

IUPACbenzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H19F3NO5P/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/h5-9,12H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyBGWXTQXNOMMMQA-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.07
Rot. Bonds8

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

benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate (PubChem CID 11100706) has the molecular formula C14H19F3NO5P and a molecular weight of 369.28 g/mol. Its IUPAC name is benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
PubChem CID11100706
Molecular FormulaC14H19F3NO5P
Molecular Weight369.28 g/mol
Exact Mass369.10
IUPAC Namebenzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H19F3NO5P/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/h5-9,12H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyBGWXTQXNOMMMQA-UHFFFAOYSA-N
XLogP4.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate?
The IUPAC name of benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate (CID 11100706) is benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)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-trifluoroethyl)carbamate?
The InChIKey is BGWXTQXNOMMMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3NO5P/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/h5-9,12H,3-4,10H2,1-2H3,(H,18,19).
What are the key properties of benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate?
benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate has a molecular weight of 369.28 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 11100706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).