2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid

C11H11FN2O2 — CID 147492976

IUPAC2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid
SMILESC/C(=N\c1ccc(F)cc1)C(=CN)C(=O)O
InChIInChI=1S/C11H11FN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-6H,13H2,1H3,(H,15,16)/b10-6?,14-7+
InChIKeyUHLWNCIMERTIID-YFTQIGMASA-N
MW222.22 g/mol
LogP1.85
Rot. Bonds3

About 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid

2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid (PubChem CID 147492976) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid
PubChem CID147492976
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid
SMILESC/C(=N\c1ccc(F)cc1)C(=CN)C(=O)O
InChIInChI=1S/C11H11FN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-6H,13H2,1H3,(H,15,16)/b10-6?,14-7+
InChIKeyUHLWNCIMERTIID-YFTQIGMASA-N
XLogP1.85
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.85
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 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid (CID 147492976) is 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid is C/C(=N\c1ccc(F)cc1)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid?
The InChIKey is UHLWNCIMERTIID-YFTQIGMASA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-6H,13H2,1H3,(H,15,16)/b10-6?,14-7+.
What are the key properties of 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid?
2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid has a molecular weight of 222.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid is sourced from PubChem (CID 147492976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).