(2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid

C10H8F3N3O2 — CID 169213528

IUPAC(2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid
SMILESN/C=C(C(=O)O)\C(=N\c1ccccn1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)8(6(5-14)9(17)18)16-7-3-1-2-4-15-7/h1-5H,14H2,(H,17,18)/b6-5+,16-8-
InChIKeySFFNXAQTPDMTQC-DUCMCXKVSA-N
MW259.19 g/mol
LogP1.64
Rot. Bonds3

About (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid

(2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid (PubChem CID 169213528) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid.

Molecular Properties

Compound Name(2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid
PubChem CID169213528
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name(2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid
SMILESN/C=C(C(=O)O)\C(=N\c1ccccn1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)8(6(5-14)9(17)18)16-7-3-1-2-4-15-7/h1-5H,14H2,(H,17,18)/b6-5+,16-8-
InChIKeySFFNXAQTPDMTQC-DUCMCXKVSA-N
XLogP1.64
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic 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 (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid?
The IUPAC name of (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid (CID 169213528) is (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid.
What is the SMILES notation for (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid?
The canonical SMILES for (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid is N/C=C(C(=O)O)\C(=N\c1ccccn1)C(F)(F)F.
What is the InChIKey of (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid?
The InChIKey is SFFNXAQTPDMTQC-DUCMCXKVSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-10(12,13)8(6(5-14)9(17)18)16-7-3-1-2-4-15-7/h1-5H,14H2,(H,17,18)/b6-5+,16-8-.
What are the key properties of (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid?
(2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid has a molecular weight of 259.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid is sourced from PubChem (CID 169213528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).