[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid

C10H11F3NO5P — CID 54454024

IUPAC[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid
SMILESO=C(CNCP(=O)(O)O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3NO5P/c11-10(12,13)7-3-1-2-4-8(7)19-9(15)5-14-6-20(16,17)18/h1-4,14H,5-6H2,(H2,16,17,18)
InChIKeyWWXLGKBVGWBWKW-UHFFFAOYSA-N
MW313.17 g/mol
LogP1.34
Rot. Bonds5

About [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid

[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid (PubChem CID 54454024) has the molecular formula C10H11F3NO5P and a molecular weight of 313.17 g/mol. Its IUPAC name is [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid
PubChem CID54454024
Molecular FormulaC10H11F3NO5P
Molecular Weight313.17 g/mol
Exact Mass313.03
IUPAC Name[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid
SMILESO=C(CNCP(=O)(O)O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3NO5P/c11-10(12,13)7-3-1-2-4-8(7)19-9(15)5-14-6-20(16,17)18/h1-4,14H,5-6H2,(H2,16,17,18)
InChIKeyWWXLGKBVGWBWKW-UHFFFAOYSA-N
XLogP1.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
CID 69130043
1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
methyl 3-[2-(trifluoromethyl)phenoxy]butanoate
CID 43536036
2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]acetamide
CID 69274934
but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate
CID 152749455
2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]acetamide;hydrochloride
CID 69274933
but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate
CID 160721930
[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate
CID 90367780
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
hydrazinyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 66337646

Frequently Asked Questions

What is the IUPAC name of [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid?
The IUPAC name of [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid (CID 54454024) is [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid.
What is the SMILES notation for [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid?
The canonical SMILES for [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid is O=C(CNCP(=O)(O)O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid?
The InChIKey is WWXLGKBVGWBWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3NO5P/c11-10(12,13)7-3-1-2-4-8(7)19-9(15)5-14-6-20(16,17)18/h1-4,14H,5-6H2,(H2,16,17,18).
What are the key properties of [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid?
[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid has a molecular weight of 313.17 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid is sourced from PubChem (CID 54454024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).