3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid

C16H10F3N3O2 — CID 176541928

IUPAC3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccncc1N=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-2-1-3-13(8-12)21-10-22-14-9-20-7-6-11(14)4-5-15(23)24/h1-9H,(H,23,24)
InChIKeyGTPKACBNDWIRPD-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.34
Rot. Bonds4

About 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid

3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid (PubChem CID 176541928) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
PubChem CID176541928
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccncc1N=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-2-1-3-13(8-12)21-10-22-14-9-20-7-6-11(14)4-5-15(23)24/h1-9H,(H,23,24)
InChIKeyGTPKACBNDWIRPD-UHFFFAOYSA-N
XLogP4.34
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
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 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic 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 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid (CID 176541928) is 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccncc1N=C=Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is GTPKACBNDWIRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)12-2-1-3-13(8-12)21-10-22-14-9-20-7-6-11(14)4-5-15(23)24/h1-9H,(H,23,24).
What are the key properties of 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid has a molecular weight of 333.27 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 176541928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).