2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid

C11H10F2N2O2 — CID 147464870

IUPAC2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid
SMILESC/C(=N\c1ccc(F)c(F)c1)C(=CN)C(=O)O
InChIInChI=1S/C11H10F2N2O2/c1-6(8(5-14)11(16)17)15-7-2-3-9(12)10(13)4-7/h2-5H,14H2,1H3,(H,16,17)/b8-5?,15-6+
InChIKeyXJMLGIFQYMQFBH-MWUZZQDHSA-N
MW240.21 g/mol
LogP1.98
Rot. Bonds3

About 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid

2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid (PubChem CID 147464870) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid
PubChem CID147464870
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid
SMILESC/C(=N\c1ccc(F)c(F)c1)C(=CN)C(=O)O
InChIInChI=1S/C11H10F2N2O2/c1-6(8(5-14)11(16)17)15-7-2-3-9(12)10(13)4-7/h2-5H,14H2,1H3,(H,16,17)/b8-5?,15-6+
InChIKeyXJMLGIFQYMQFBH-MWUZZQDHSA-N
XLogP1.98
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.98
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-(3,4-difluorophenyl)iminobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid (CID 147464870) is 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid is C/C(=N\c1ccc(F)c(F)c1)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid?
The InChIKey is XJMLGIFQYMQFBH-MWUZZQDHSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c1-6(8(5-14)11(16)17)15-7-2-3-9(12)10(13)4-7/h2-5H,14H2,1H3,(H,16,17)/b8-5?,15-6+.
What are the key properties of 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid?
2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid is sourced from PubChem (CID 147464870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).