(E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine

C15H20F3N3 — CID 170270630

IUPAC(E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine
SMILESC=N/N=C(\CCC(F)(F)F)C1=C/C(=C/C)N(CCC)C=C1
InChIInChI=1S/C15H20F3N3/c1-4-9-21-10-7-12(11-13(21)5-2)14(20-19-3)6-8-15(16,17)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3/b13-5-,20-14+
InChIKeyAZQDUAJWFSJZJT-IROQGZIFSA-N
MW299.34 g/mol
LogP4.45
Rot. Bonds6

About (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine

(E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine (PubChem CID 170270630) has the molecular formula C15H20F3N3 and a molecular weight of 299.34 g/mol. Its IUPAC name is (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine.

Molecular Properties

Compound Name(E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine
PubChem CID170270630
Molecular FormulaC15H20F3N3
Molecular Weight299.34 g/mol
Exact Mass299.16
IUPAC Name(E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine
SMILESC=N/N=C(\CCC(F)(F)F)C1=C/C(=C/C)N(CCC)C=C1
InChIInChI=1S/C15H20F3N3/c1-4-9-21-10-7-12(11-13(21)5-2)14(20-19-3)6-8-15(16,17)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3/b13-5-,20-14+
InChIKeyAZQDUAJWFSJZJT-IROQGZIFSA-N
XLogP4.45
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine?
The IUPAC name of (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine (CID 170270630) is (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine.
What is the SMILES notation for (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine?
The canonical SMILES for (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine is C=N/N=C(\CCC(F)(F)F)C1=C/C(=C/C)N(CCC)C=C1.
What is the InChIKey of (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine?
The InChIKey is AZQDUAJWFSJZJT-IROQGZIFSA-N. The full InChI is InChI=1S/C15H20F3N3/c1-4-9-21-10-7-12(11-13(21)5-2)14(20-19-3)6-8-15(16,17)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3/b13-5-,20-14+.
What are the key properties of (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine?
(E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine has a molecular weight of 299.34 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2Z)-2-ethylidene-1-propyl-4-pyridinyl]-4,4,4-trifluoro-N-(methylideneamino)butan-1-imine is sourced from PubChem (CID 170270630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).