3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid

C6H8F2N2O2 — CID 162600394

IUPAC3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)C(F)F
InChIInChI=1S/C6H8F2N2O2/c1-10-2-3(6(11)12)4(9)5(7)8/h2,5H,9H2,1H3,(H,11,12)/b4-3?,10-2+
InChIKeyPYDJVBDYNOFIQA-WDPNBVCMSA-N
MW178.14 g/mol
LogP0.25
Rot. Bonds3

About 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid

3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid (PubChem CID 162600394) has the molecular formula C6H8F2N2O2 and a molecular weight of 178.14 g/mol. Its IUPAC name is 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid.

Molecular Properties

Compound Name3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid
PubChem CID162600394
Molecular FormulaC6H8F2N2O2
Molecular Weight178.14 g/mol
Exact Mass178.06
IUPAC Name3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)C(F)F
InChIInChI=1S/C6H8F2N2O2/c1-10-2-3(6(11)12)4(9)5(7)8/h2,5H,9H2,1H3,(H,11,12)/b4-3?,10-2+
InChIKeyPYDJVBDYNOFIQA-WDPNBVCMSA-N
XLogP0.25
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid?
The IUPAC name of 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid (CID 162600394) is 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid.
What is the SMILES notation for 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid?
The canonical SMILES for 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid is C/N=C/C(C(=O)O)=C(N)C(F)F.
What is the InChIKey of 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid?
The InChIKey is PYDJVBDYNOFIQA-WDPNBVCMSA-N. The full InChI is InChI=1S/C6H8F2N2O2/c1-10-2-3(6(11)12)4(9)5(7)8/h2,5H,9H2,1H3,(H,11,12)/b4-3?,10-2+.
What are the key properties of 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid?
3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid has a molecular weight of 178.14 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-difluoro-2-(methyliminomethyl)but-2-enoic acid is sourced from PubChem (CID 162600394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).