2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid

C18H24F2N2O11P2 — CID 160512800

IUPAC2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid
SMILESCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1.CP(=O)(OCCF)Oc1ccc([N+](=O)[O-])cc1.OCCF
InChIInChI=1S/C9H11FNO5P.C7H8NO5P.C2H5FO/c1-17(14,15-7-6-10)16-9-4-2-8(3-5-9)11(12)13;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;3-1-2-4/h2-5H,6-7H2,1H3;2-5H,1H3,(H,11,12);4H,1-2H2
InChIKeyQTGQBIBYNSDYPN-UHFFFAOYSA-N
MW544.34 g/mol
LogP4.52
Rot. Bonds10

About 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid

2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid (PubChem CID 160512800) has the molecular formula C18H24F2N2O11P2 and a molecular weight of 544.34 g/mol. Its IUPAC name is 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid.

Molecular Properties

Compound Name2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid
PubChem CID160512800
Molecular FormulaC18H24F2N2O11P2
Molecular Weight544.34 g/mol
Exact Mass544.08
IUPAC Name2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid
SMILESCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1.CP(=O)(OCCF)Oc1ccc([N+](=O)[O-])cc1.OCCF
InChIInChI=1S/C9H11FNO5P.C7H8NO5P.C2H5FO/c1-17(14,15-7-6-10)16-9-4-2-8(3-5-9)11(12)13;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;3-1-2-4/h2-5H,6-7H2,1H3;2-5H,1H3,(H,11,12);4H,1-2H2
InChIKeyQTGQBIBYNSDYPN-UHFFFAOYSA-N
XLogP4.52
TPSA188.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.34
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

1-[ethyl(2-fluoroethoxy)phosphoryl]oxy-4-nitrobenzene
CID 71579906
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
[4-(fluoromethyl)phenoxy]-methylphosphinic acid
CID 58798451
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(4-nitrophenyl) dihydrogen phosphate;hydrate
CID 91886329
amino (4-nitrophenyl) hydrogen phosphate
CID 69185179
(4-nitrophenyl) phosphate
CID 4686862
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid?
The IUPAC name of 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid (CID 160512800) is 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid.
What is the SMILES notation for 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid?
The canonical SMILES for 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid is CP(=O)(O)Oc1ccc([N+](=O)[O-])cc1.CP(=O)(OCCF)Oc1ccc([N+](=O)[O-])cc1.OCCF.
What is the InChIKey of 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid?
The InChIKey is QTGQBIBYNSDYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FNO5P.C7H8NO5P.C2H5FO/c1-17(14,15-7-6-10)16-9-4-2-8(3-5-9)11(12)13;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;3-1-2-4/h2-5H,6-7H2,1H3;2-5H,1H3,(H,11,12);4H,1-2H2.
What are the key properties of 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid?
2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid has a molecular weight of 544.34 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethanol;1-[2-fluoroethoxy(methyl)phosphoryl]oxy-4-nitrobenzene;methyl-(4-nitrophenoxy)phosphinic acid is sourced from PubChem (CID 160512800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).