ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine

C16H20F3N4O6P — CID 159136193

IUPACethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine
SMILESCCOCC.O=[N+]([O-])c1cc(C(F)(F)F)c(-c2ncc[nH]2)cc1NC1CP(=O)(O)O1
InChIInChI=1S/C12H10F3N4O5P.C4H10O/c13-12(14,15)7-4-9(19(20)21)8(18-10-5-25(22,23)24-10)3-6(7)11-16-1-2-17-11;1-3-5-4-2/h1-4,10,18H,5H2,(H,16,17)(H,22,23);3-4H2,1-2H3
InChIKeyKHNHDGUORAJAAF-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.00
Rot. Bonds6

About ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine

ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine (PubChem CID 159136193) has the molecular formula C16H20F3N4O6P and a molecular weight of 452.33 g/mol. Its IUPAC name is ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine.

Molecular Properties

Compound Nameethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine
PubChem CID159136193
Molecular FormulaC16H20F3N4O6P
Molecular Weight452.33 g/mol
Exact Mass452.11
IUPAC Nameethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine
SMILESCCOCC.O=[N+]([O-])c1cc(C(F)(F)F)c(-c2ncc[nH]2)cc1NC1CP(=O)(O)O1
InChIInChI=1S/C12H10F3N4O5P.C4H10O/c13-12(14,15)7-4-9(19(20)21)8(18-10-5-25(22,23)24-10)3-6(7)11-16-1-2-17-11;1-3-5-4-2/h1-4,10,18H,5H2,(H,16,17)(H,22,23);3-4H2,1-2H3
InChIKeyKHNHDGUORAJAAF-UHFFFAOYSA-N
XLogP4.00
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
CID 151585241
5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
CID 154134318
2-(1H-imidazol-2-yl)-1H-imidazole;bis(2,4,6-trinitrophenol)
CID 71349505
1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577516
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
2-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclopentyl]ethanol
CID 133496347
N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 58376522
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine?
The IUPAC name of ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine (CID 159136193) is ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine.
What is the SMILES notation for ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine?
The canonical SMILES for ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine is CCOCC.O=[N+]([O-])c1cc(C(F)(F)F)c(-c2ncc[nH]2)cc1NC1CP(=O)(O)O1.
What is the InChIKey of ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine?
The InChIKey is KHNHDGUORAJAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N4O5P.C4H10O/c13-12(14,15)7-4-9(19(20)21)8(18-10-5-25(22,23)24-10)3-6(7)11-16-1-2-17-11;1-3-5-4-2/h1-4,10,18H,5H2,(H,16,17)(H,22,23);3-4H2,1-2H3.
What are the key properties of ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine?
ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine has a molecular weight of 452.33 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine is sourced from PubChem (CID 159136193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).