2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid

C15H10F6NO5P — CID 174844841

IUPAC2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(Oc1ccc(F)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C15H10F6NO5P/c1-6(15(23)24)22-28(25,26-8-4-2-7(16)3-5-8)27-14-12(20)10(18)9(17)11(19)13(14)21/h2-6H,1H3,(H,22,25)(H,23,24)
InChIKeyXNNCSIXFLJTIOQ-UHFFFAOYSA-N
MW429.21 g/mol
LogP4.15
Rot. Bonds7

About 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid

2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid (PubChem CID 174844841) has the molecular formula C15H10F6NO5P and a molecular weight of 429.21 g/mol. Its IUPAC name is 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
PubChem CID174844841
Molecular FormulaC15H10F6NO5P
Molecular Weight429.21 g/mol
Exact Mass429.02
IUPAC Name2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(Oc1ccc(F)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C15H10F6NO5P/c1-6(15(23)24)22-28(25,26-8-4-2-7(16)3-5-8)27-14-12(20)10(18)9(17)11(19)13(14)21/h2-6H,1H3,(H,22,25)(H,23,24)
InChIKeyXNNCSIXFLJTIOQ-UHFFFAOYSA-N
XLogP4.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 54.15
H-Bond Donors ≤ 52
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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Related Compounds

(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 138491690
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166913911
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 123297384

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid (CID 174844841) is 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid is CC(NP(=O)(Oc1ccc(F)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
The InChIKey is XNNCSIXFLJTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6NO5P/c1-6(15(23)24)22-28(25,26-8-4-2-7(16)3-5-8)27-14-12(20)10(18)9(17)11(19)13(14)21/h2-6H,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid?
2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid has a molecular weight of 429.21 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 174844841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).