3-(fluoromethyl)-4-phosphonobut-2-enoic acid

C5H8FO5P — CID 54030972

IUPAC3-(fluoromethyl)-4-phosphonobut-2-enoic acid
SMILESO=C(O)C=C(CF)CP(=O)(O)O
InChIInChI=1S/C5H8FO5P/c6-2-4(1-5(7)8)3-12(9,10)11/h1H,2-3H2,(H,7,8)(H2,9,10,11)
InChIKeyLFOLCQPZIQQZDG-UHFFFAOYSA-N
MW198.09 g/mol
LogP0.14
Rot. Bonds4

About 3-(fluoromethyl)-4-phosphonobut-2-enoic acid

3-(fluoromethyl)-4-phosphonobut-2-enoic acid (PubChem CID 54030972) has the molecular formula C5H8FO5P and a molecular weight of 198.09 g/mol. Its IUPAC name is 3-(fluoromethyl)-4-phosphonobut-2-enoic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-4-phosphonobut-2-enoic acid
PubChem CID54030972
Molecular FormulaC5H8FO5P
Molecular Weight198.09 g/mol
Exact Mass198.01
IUPAC Name3-(fluoromethyl)-4-phosphonobut-2-enoic acid
SMILESO=C(O)C=C(CF)CP(=O)(O)O
InChIInChI=1S/C5H8FO5P/c6-2-4(1-5(7)8)3-12(9,10)11/h1H,2-3H2,(H,7,8)(H2,9,10,11)
InChIKeyLFOLCQPZIQQZDG-UHFFFAOYSA-N
XLogP0.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.09
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-(fluoromethyl)-4-phosphonobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
The IUPAC name of 3-(fluoromethyl)-4-phosphonobut-2-enoic acid (CID 54030972) is 3-(fluoromethyl)-4-phosphonobut-2-enoic acid.
What is the SMILES notation for 3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
The canonical SMILES for 3-(fluoromethyl)-4-phosphonobut-2-enoic acid is O=C(O)C=C(CF)CP(=O)(O)O.
What is the InChIKey of 3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
The InChIKey is LFOLCQPZIQQZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FO5P/c6-2-4(1-5(7)8)3-12(9,10)11/h1H,2-3H2,(H,7,8)(H2,9,10,11).
What are the key properties of 3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
3-(fluoromethyl)-4-phosphonobut-2-enoic acid has a molecular weight of 198.09 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-4-phosphonobut-2-enoic acid is sourced from PubChem (CID 54030972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).