2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid

C11H9F3N2O2 — CID 174139131

IUPAC2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid
SMILESNC=C(C(=O)O)/C(=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9(8(6-15)10(17)18)16-7-4-2-1-3-5-7/h1-6H,15H2,(H,17,18)/b8-6?,16-9-
InChIKeyUZBVZGURMQWIBL-STBXCHIMSA-N
MW258.20 g/mol
LogP2.25
Rot. Bonds3

About 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid

2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid (PubChem CID 174139131) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid
PubChem CID174139131
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid
SMILESNC=C(C(=O)O)/C(=N/c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9(8(6-15)10(17)18)16-7-4-2-1-3-5-7/h1-6H,15H2,(H,17,18)/b8-6?,16-9-
InChIKeyUZBVZGURMQWIBL-STBXCHIMSA-N
XLogP2.25
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.25
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 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid (CID 174139131) is 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid is NC=C(C(=O)O)/C(=N/c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid?
The InChIKey is UZBVZGURMQWIBL-STBXCHIMSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)9(8(6-15)10(17)18)16-7-4-2-1-3-5-7/h1-6H,15H2,(H,17,18)/b8-6?,16-9-.
What are the key properties of 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid?
2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid has a molecular weight of 258.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid is sourced from PubChem (CID 174139131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).