1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine

C23H28F3N3O2S — CID 145155796

IUPAC1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1ccc(-c2sc(CCCCCCCC)c3c2OCCO3)cn1
InChIInChI=1S/C23H28F3N3O2S/c1-2-3-4-5-6-7-8-18-20-21(31-12-11-30-20)22(32-18)15-9-10-17(29-14-15)16(27)13-19(28)23(24,25)26/h9-10,13-14,27H,2-8,11-12,28H2,1H3/b19-13?,27-16+
InChIKeyWGMNJGAZZKYAHG-JGLJBVBFSA-N
MW467.56 g/mol
LogP6.26
Rot. Bonds10

About 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine

1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine (PubChem CID 145155796) has the molecular formula C23H28F3N3O2S and a molecular weight of 467.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine
PubChem CID145155796
Molecular FormulaC23H28F3N3O2S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Name1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1ccc(-c2sc(CCCCCCCC)c3c2OCCO3)cn1
InChIInChI=1S/C23H28F3N3O2S/c1-2-3-4-5-6-7-8-18-20-21(31-12-11-30-20)22(32-18)15-9-10-17(29-14-15)16(27)13-19(28)23(24,25)26/h9-10,13-14,27H,2-8,11-12,28H2,1H3/b19-13?,27-16+
InChIKeyWGMNJGAZZKYAHG-JGLJBVBFSA-N
XLogP6.26
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine (CID 145155796) is 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine is [H]/N=C(\C=C(N)C(F)(F)F)c1ccc(-c2sc(CCCCCCCC)c3c2OCCO3)cn1.
What is the InChIKey of 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine?
The InChIKey is WGMNJGAZZKYAHG-JGLJBVBFSA-N. The full InChI is InChI=1S/C23H28F3N3O2S/c1-2-3-4-5-6-7-8-18-20-21(31-12-11-30-20)22(32-18)15-9-10-17(29-14-15)16(27)13-19(28)23(24,25)26/h9-10,13-14,27H,2-8,11-12,28H2,1H3/b19-13?,27-16+.
What are the key properties of 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine?
1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine has a molecular weight of 467.56 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-4-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-2-en-2-amine is sourced from PubChem (CID 145155796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).