5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile

C13H11F3N4 — CID 166787145

IUPAC5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile
SMILESC=N/C(=C\C=C(/C)c1ncc(N)cc1C#N)C(F)(F)F
InChIInChI=1S/C13H11F3N4/c1-8(3-4-11(19-2)13(14,15)16)12-9(6-17)5-10(18)7-20-12/h3-5,7H,2,18H2,1H3/b8-3+,11-4-
InChIKeyHTMGZNOXQYBHHD-PZQHNSHCSA-N
MW280.25 g/mol
LogP3.09
Rot. Bonds3

About 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile

5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile (PubChem CID 166787145) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile
PubChem CID166787145
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile
SMILESC=N/C(=C\C=C(/C)c1ncc(N)cc1C#N)C(F)(F)F
InChIInChI=1S/C13H11F3N4/c1-8(3-4-11(19-2)13(14,15)16)12-9(6-17)5-10(18)7-20-12/h3-5,7H,2,18H2,1H3/b8-3+,11-4-
InChIKeyHTMGZNOXQYBHHD-PZQHNSHCSA-N
XLogP3.09
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile (CID 166787145) is 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile is C=N/C(=C\C=C(/C)c1ncc(N)cc1C#N)C(F)(F)F.
What is the InChIKey of 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile?
The InChIKey is HTMGZNOXQYBHHD-PZQHNSHCSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-8(3-4-11(19-2)13(14,15)16)12-9(6-17)5-10(18)7-20-12/h3-5,7H,2,18H2,1H3/b8-3+,11-4-.
What are the key properties of 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile?
5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile has a molecular weight of 280.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2E,4Z)-6,6,6-trifluoro-5-(methylideneamino)hexa-2,4-dien-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166787145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).