benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate

C17H21F3NO5P — CID 102494421

IUPACbenzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate
SMILESC#CCC(NC(=O)OCc1ccccc1)(C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C17H21F3NO5P/c1-4-12-16(17(18,19)20,27(23,25-5-2)26-6-3)21-15(22)24-13-14-10-8-7-9-11-14/h1,7-11H,5-6,12-13H2,2-3H3,(H,21,22)
InChIKeyQGYKRFWXQCZMLL-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.46
Rot. Bonds9

About benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate

benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate (PubChem CID 102494421) has the molecular formula C17H21F3NO5P and a molecular weight of 407.33 g/mol. Its IUPAC name is benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate
PubChem CID102494421
Molecular FormulaC17H21F3NO5P
Molecular Weight407.33 g/mol
Exact Mass407.11
IUPAC Namebenzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate
SMILESC#CCC(NC(=O)OCc1ccccc1)(C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C17H21F3NO5P/c1-4-12-16(17(18,19)20,27(23,25-5-2)26-6-3)21-15(22)24-13-14-10-8-7-9-11-14/h1,7-11H,5-6,12-13H2,2-3H3,(H,21,22)
InChIKeyQGYKRFWXQCZMLL-UHFFFAOYSA-N
XLogP4.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 N-(2-methylbut-3-yn-2-yl)carbamate
CID 21953194
Diethyl {1-[(benzyloxycarbonyl)amino]-2,2,2-trifluoroethyl}phosphonate
CID 11100706
Benzyl (1-(dimethoxyphosphoryl)ethyl)carbamate
CID 12934329
benzyl N-(1-dimethoxyphosphoryl-2-methylpropyl)carbamate
CID 12934333
Diethy l[1-[(phenylmethoxy)carbonylamino]-2-methylpropyl]phosphonate
CID 12934334
benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
CID 11176057
(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)-N-prop-2-ynylcarbamate
CID 102494420
benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
CID 139124708

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate?
The IUPAC name of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate (CID 102494421) is benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate.
What is the SMILES notation for benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate?
The canonical SMILES for benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate is C#CCC(NC(=O)OCc1ccccc1)(C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate?
The InChIKey is QGYKRFWXQCZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3NO5P/c1-4-12-16(17(18,19)20,27(23,25-5-2)26-6-3)21-15(22)24-13-14-10-8-7-9-11-14/h1,7-11H,5-6,12-13H2,2-3H3,(H,21,22).
What are the key properties of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate?
benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)carbamate has a molecular weight of 407.33 g/mol, XLogP of 4.46, 9 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-trifluoropent-4-yn-2-yl)carbamate is sourced from PubChem (CID 102494421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).