4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine

C21H23F3N6 — CID 158383138

IUPAC4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
SMILESCC(N)=CC=Nc1cccc(C(C)(C)c2cccc(N=CC=C(N)C(F)(F)F)n2)n1
InChIInChI=1S/C21H23F3N6/c1-14(25)10-12-27-18-8-4-6-16(29-18)20(2,3)17-7-5-9-19(30-17)28-13-11-15(26)21(22,23)24/h4-13H,25-26H2,1-3H3
InChIKeyGBMYGZIFTBRFMW-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.47
Rot. Bonds6

About 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine

4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine (PubChem CID 158383138) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine.

Molecular Properties

Compound Name4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
PubChem CID158383138
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
SMILESCC(N)=CC=Nc1cccc(C(C)(C)c2cccc(N=CC=C(N)C(F)(F)F)n2)n1
InChIInChI=1S/C21H23F3N6/c1-14(25)10-12-27-18-8-4-6-16(29-18)20(2,3)17-7-5-9-19(30-17)28-13-11-15(26)21(22,23)24/h4-13H,25-26H2,1-3H3
InChIKeyGBMYGZIFTBRFMW-UHFFFAOYSA-N
XLogP4.47
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
The IUPAC name of 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine (CID 158383138) is 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine.
What is the SMILES notation for 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
The canonical SMILES for 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine is CC(N)=CC=Nc1cccc(C(C)(C)c2cccc(N=CC=C(N)C(F)(F)F)n2)n1.
What is the InChIKey of 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
The InChIKey is GBMYGZIFTBRFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-14(25)10-12-27-18-8-4-6-16(29-18)20(2,3)17-7-5-9-19(30-17)28-13-11-15(26)21(22,23)24/h4-13H,25-26H2,1-3H3.
What are the key properties of 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?
4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine has a molecular weight of 416.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[6-(3-aminobut-2-enylideneamino)-2-pyridinyl]propan-2-yl]-2-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine is sourced from PubChem (CID 158383138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).