oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium

C12H12F5NO4P+ — CID 118196154

IUPACoxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium
SMILESCC(C)OC(=O)C(C)N[P+](=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO4P/c1-4(2)21-12(19)5(3)18-23(20)22-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H,1-3H3,(H,18,20)/q+1
InChIKeyMEARLNKQQJMXFA-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.35
Rot. Bonds6

About oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium

oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium (PubChem CID 118196154) has the molecular formula C12H12F5NO4P+ and a molecular weight of 360.20 g/mol. Its IUPAC name is oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium.

Molecular Properties

Compound Nameoxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium
PubChem CID118196154
Molecular FormulaC12H12F5NO4P+
Molecular Weight360.20 g/mol
Exact Mass360.04
IUPAC Nameoxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium
SMILESCC(C)OC(=O)C(C)N[P+](=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO4P/c1-4(2)21-12(19)5(3)18-23(20)22-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H,1-3H3,(H,18,20)/q+1
InChIKeyMEARLNKQQJMXFA-UHFFFAOYSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
The IUPAC name of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium (CID 118196154) is oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium.
What is the SMILES notation for oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
The canonical SMILES for oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium is CC(C)OC(=O)C(C)N[P+](=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
The InChIKey is MEARLNKQQJMXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO4P/c1-4(2)21-12(19)5(3)18-23(20)22-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H,1-3H3,(H,18,20)/q+1.
What are the key properties of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium has a molecular weight of 360.20 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium is sourced from PubChem (CID 118196154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).