7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole

C14H17F2N3 — CID 167297193

IUPAC7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C=C/C(=C\C)C1CC(F)(F)c2nc(C)nn21
InChIInChI=1S/C14H17F2N3/c1-4-6-7-8-11(5-2)12-9-14(15,16)13-17-10(3)18-19(12)13/h4-8,12H,9H2,1-3H3/b6-4-,8-7-,11-5+
InChIKeyAJFKBNKKMJPJAR-DIMXEIQZSA-N
MW265.31 g/mol
LogP3.70
Rot. Bonds3

About 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole

7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297193) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297193
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C=C/C(=C\C)C1CC(F)(F)c2nc(C)nn21
InChIInChI=1S/C14H17F2N3/c1-4-6-7-8-11(5-2)12-9-14(15,16)13-17-10(3)18-19(12)13/h4-8,12H,9H2,1-3H3/b6-4-,8-7-,11-5+
InChIKeyAJFKBNKKMJPJAR-DIMXEIQZSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole (CID 167297193) is 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole is C/C=C\C=C/C(=C\C)C1CC(F)(F)c2nc(C)nn21.
What is the InChIKey of 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is AJFKBNKKMJPJAR-DIMXEIQZSA-N. The full InChI is InChI=1S/C14H17F2N3/c1-4-6-7-8-11(5-2)12-9-14(15,16)13-17-10(3)18-19(12)13/h4-8,12H,9H2,1-3H3/b6-4-,8-7-,11-5+.
What are the key properties of 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 265.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).