2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid

C5H7F3NO6P — CID 88744329

IUPAC2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C5H7F3NO6P/c1-2(3(10)11)9(16(13,14)15)4(12)5(6,7)8/h2H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyFXUPQZIREMGVDT-UHFFFAOYSA-N
MW265.08 g/mol
LogP-0.06
Rot. Bonds3

About 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid

2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 88744329) has the molecular formula C5H7F3NO6P and a molecular weight of 265.08 g/mol. Its IUPAC name is 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID88744329
Molecular FormulaC5H7F3NO6P
Molecular Weight265.08 g/mol
Exact Mass265.00
IUPAC Name2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C5H7F3NO6P/c1-2(3(10)11)9(16(13,14)15)4(12)5(6,7)8/h2H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyFXUPQZIREMGVDT-UHFFFAOYSA-N
XLogP-0.06
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 54568245
phosphoric acid;2,2,2-trifluoroacetic acid
CID 87428965
2-(N-phosphonoanilino)propanoic acid
CID 138544038
fluorophosphonic acid;2,2,2-trifluoroacetic acid
CID 173131932
2,2,3,3-tetrafluoro-N,N,N',N'-tetra(propan-2-yl)butanediamide
CID 3470893
2,2,2-trifluoro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 63374882
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
2-amino-4,4-difluoro-3-methyl-4-phosphonobutanoic acid
CID 18359701
4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
2-(diphosphonoamino)-3-methylbutanedioic acid
CID 20556517
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
oxalic acid;phosphoric acid;tris(2,2,2-trifluoroacetic acid)
CID 175180112

Frequently Asked Questions

What is the IUPAC name of 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 88744329) is 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid is CC(C(=O)O)N(C(=O)C(F)(F)F)P(=O)(O)O.
What is the InChIKey of 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is FXUPQZIREMGVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3NO6P/c1-2(3(10)11)9(16(13,14)15)4(12)5(6,7)8/h2H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid?
2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 265.08 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phosphono-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 88744329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).