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

C21H24F3N3O2S — CID 153435290

IUPAC1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sc(CCCCCC)c3c2OCCO3)ccn1
InChIInChI=1S/C21H24F3N3O2S/c1-2-3-4-5-6-16-18-19(29-10-9-28-18)20(30-16)13-7-8-27-15(11-13)14(25)12-17(26)21(22,23)24/h7-8,11-12,25H,2-6,9-10,26H2,1H3/b17-12?,25-14+
InChIKeyUZEMPMHFAXXVLE-OELIZHGNSA-N
MW439.50 g/mol
LogP5.48
Rot. Bonds8

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

1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine (PubChem CID 153435290) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine
PubChem CID153435290
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sc(CCCCCC)c3c2OCCO3)ccn1
InChIInChI=1S/C21H24F3N3O2S/c1-2-3-4-5-6-16-18-19(29-10-9-28-18)20(30-16)13-7-8-27-15(11-13)14(25)12-17(26)21(22,23)24/h7-8,11-12,25H,2-6,9-10,26H2,1H3/b17-12?,25-14+
InChIKeyUZEMPMHFAXXVLE-OELIZHGNSA-N
XLogP5.48
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.48
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-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine (CID 153435290) is 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine is [H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sc(CCCCCC)c3c2OCCO3)ccn1.
What is the InChIKey of 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine?
The InChIKey is UZEMPMHFAXXVLE-OELIZHGNSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-2-3-4-5-6-16-18-19(29-10-9-28-18)20(30-16)13-7-8-27-15(11-13)14(25)12-17(26)21(22,23)24/h7-8,11-12,25H,2-6,9-10,26H2,1H3/b17-12?,25-14+.
What are the key properties of 1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine?
1,1,1-trifluoro-4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine has a molecular weight of 439.50 g/mol, XLogP of 5.48, 8 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-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-4-iminobut-2-en-2-amine is sourced from PubChem (CID 153435290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).