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

C14H17F3NO5P — CID 11176057

IUPACbenzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
SMILESCCOP(=O)(OCC)/C(=N\C(=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/b18-12-
InChIKeyKUTBZBIAGSGSBU-PDGQHHTCSA-N
MW367.26 g/mol
LogP4.55
Rot. Bonds7

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

benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate (PubChem CID 11176057) has the molecular formula C14H17F3NO5P and a molecular weight of 367.26 g/mol. Its IUPAC name is benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
PubChem CID11176057
Molecular FormulaC14H17F3NO5P
Molecular Weight367.26 g/mol
Exact Mass367.08
IUPAC Namebenzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
SMILESCCOP(=O)(OCC)/C(=N\C(=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/b18-12-
InChIKeyKUTBZBIAGSGSBU-PDGQHHTCSA-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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Related Compounds

Benzyl dimethoxyphosphorylformate
CID 512106
ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Carbamic acid, (1-(diethoxyphosphinyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-, phenylmethyl ester
CID 3073002
Carbamic acid, (1-(bis(1-methylethoxy)phosphinyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-,phenylmethyl ester
CID 3073003
Benzyl (1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2756662
Diethyl {1-[(benzyloxycarbonyl)amino]-2,2,2-trifluoroethyl}phosphonate
CID 11100706
benzyl (NZ)-N-(1-chloro-2,2,2-trifluoroethylidene)carbamate
CID 11459782
N-benzyloxycarbonyl-2,2,2-trifluoroacetimidoyl chloride
CID 72970072
(1-Benzyloxycarbonylimino-2,2,2-trifluoro-ethyl)-phosphonic acid diethyl ester
CID 85425072
benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-yl)carbamate
CID 101543292
benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate
CID 102494421
N-phenylmethoxycarbonyltrifluoromethylketenimine
CID 129810430

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
The IUPAC name of benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate (CID 11176057) is benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate.
What is the SMILES notation for benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
The canonical SMILES for benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate is CCOP(=O)(OCC)/C(=N\C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
The InChIKey is KUTBZBIAGSGSBU-PDGQHHTCSA-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/b18-12-.
What are the key properties of benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate?
benzyl (NZ)-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 (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate is sourced from PubChem (CID 11176057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).