benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

C15H18F6NO5P — CID 3073002

IUPACbenzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6NO5P/c1-3-26-28(24,27-4-2)13(14(16,17)18,15(19,20)21)22-12(23)25-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyWJTMPDAEODMROZ-UHFFFAOYSA-N
MW437.27 g/mol
LogP5.00
Rot. Bonds8

About benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 3073002) has the molecular formula C15H18F6NO5P and a molecular weight of 437.27 g/mol. Its IUPAC name is benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID3073002
Molecular FormulaC15H18F6NO5P
Molecular Weight437.27 g/mol
Exact Mass437.08
IUPAC Namebenzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESCCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6NO5P/c1-3-26-28(24,27-4-2)13(14(16,17)18,15(19,20)21)22-12(23)25-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyWJTMPDAEODMROZ-UHFFFAOYSA-N
XLogP5.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

CID 1950
CID 1950
CID 13101397
CID 13101397
CID 383591
CID 383591
CID 3073003
CID 3073003
CID 3073004
CID 3073004
CID 6338610
CID 6338610
CID 2836454
CID 2836454
CID 44574823
CID 44574823
CID 44574862
CID 44574862
CID 44574863
CID 44574863
CID 11100706
CID 11100706
CID 53683212
CID 53683212

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 3073002) is benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is CCOP(=O)(OCC)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is WJTMPDAEODMROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6NO5P/c1-3-26-28(24,27-4-2)13(14(16,17)18,15(19,20)21)22-12(23)25-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,22,23).
What are the key properties of benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 437.27 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 3073002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).