4,4,4-trifluoro-2-phosphonobutanoic acid

C4H6F3O5P — CID 90279964

IUPAC4,4,4-trifluoro-2-phosphonobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C4H6F3O5P/c5-4(6,7)1-2(3(8)9)13(10,11)12/h2H,1H2,(H,8,9)(H2,10,11,12)
InChIKeyUZRFJGGSULGMQH-UHFFFAOYSA-N
MW222.05 g/mol
LogP0.57
Rot. Bonds3

About 4,4,4-trifluoro-2-phosphonobutanoic acid

4,4,4-trifluoro-2-phosphonobutanoic acid (PubChem CID 90279964) has the molecular formula C4H6F3O5P and a molecular weight of 222.05 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-phosphonobutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-phosphonobutanoic acid
PubChem CID90279964
Molecular FormulaC4H6F3O5P
Molecular Weight222.05 g/mol
Exact Mass221.99
IUPAC Name4,4,4-trifluoro-2-phosphonobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C4H6F3O5P/c5-4(6,7)1-2(3(8)9)13(10,11)12/h2H,1H2,(H,8,9)(H2,10,11,12)
InChIKeyUZRFJGGSULGMQH-UHFFFAOYSA-N
XLogP0.57
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-phosphonobutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-phosphonobutanoic acid (CID 90279964) is 4,4,4-trifluoro-2-phosphonobutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-phosphonobutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-phosphonobutanoic acid is O=C(O)C(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of 4,4,4-trifluoro-2-phosphonobutanoic acid?
The InChIKey is UZRFJGGSULGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3O5P/c5-4(6,7)1-2(3(8)9)13(10,11)12/h2H,1H2,(H,8,9)(H2,10,11,12).
What are the key properties of 4,4,4-trifluoro-2-phosphonobutanoic acid?
4,4,4-trifluoro-2-phosphonobutanoic acid has a molecular weight of 222.05 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-phosphonobutanoic acid is sourced from PubChem (CID 90279964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).