propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate

C17H15F5NO4P — CID 134222730

IUPACpropan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate
SMILESCC(C)OC(=O)CN[P@](=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H15F5NO4P/c1-9(2)26-11(24)8-23-28(25,27-10-6-4-3-5-7-10)17-15(21)13(19)12(18)14(20)16(17)22/h3-7,9H,8H2,1-2H3,(H,23,25)/t28-/m1/s1
InChIKeyVVRXVSKZSZVPCC-MUUNZHRXSA-N
MW423.27 g/mol
LogP3.82
Rot. Bonds7

About propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate

propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate (PubChem CID 134222730) has the molecular formula C17H15F5NO4P and a molecular weight of 423.27 g/mol. Its IUPAC name is propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate
PubChem CID134222730
Molecular FormulaC17H15F5NO4P
Molecular Weight423.27 g/mol
Exact Mass423.07
IUPAC Namepropan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate
SMILESCC(C)OC(=O)CN[P@](=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H15F5NO4P/c1-9(2)26-11(24)8-23-28(25,27-10-6-4-3-5-7-10)17-15(21)13(19)12(18)14(20)16(17)22/h3-7,9H,8H2,1-2H3,(H,23,25)/t28-/m1/s1
InChIKeyVVRXVSKZSZVPCC-MUUNZHRXSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 53.82
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 propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate (CID 134222730) is propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate is CC(C)OC(=O)CN[P@](=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate?
The InChIKey is VVRXVSKZSZVPCC-MUUNZHRXSA-N. The full InChI is InChI=1S/C17H15F5NO4P/c1-9(2)26-11(24)8-23-28(25,27-10-6-4-3-5-7-10)17-15(21)13(19)12(18)14(20)16(17)22/h3-7,9H,8H2,1-2H3,(H,23,25)/t28-/m1/s1.
What are the key properties of propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate?
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate has a molecular weight of 423.27 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 134222730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).