2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole

C12H18F3N3 — CID 134571305

IUPAC2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)C(C(C)(C)F)CC2(F)F
InChIInChI=1S/C12H18F3N3/c1-10(2,3)8-16-9-12(14,15)6-7(11(4,5)13)18(9)17-8/h7H,6H2,1-5H3
InChIKeyOHTFCUYTBGLXOJ-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.36
Rot. Bonds1

About 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole

2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole (PubChem CID 134571305) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
PubChem CID134571305
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)C(C(C)(C)F)CC2(F)F
InChIInChI=1S/C12H18F3N3/c1-10(2,3)8-16-9-12(14,15)6-7(11(4,5)13)18(9)17-8/h7H,6H2,1-5H3
InChIKeyOHTFCUYTBGLXOJ-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole (CID 134571305) is 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole is CC(C)(C)c1nc2n(n1)C(C(C)(C)F)CC2(F)F.
What is the InChIKey of 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is OHTFCUYTBGLXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-10(2,3)8-16-9-12(14,15)6-7(11(4,5)13)18(9)17-8/h7H,6H2,1-5H3.
What are the key properties of 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole?
2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 261.29 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7,7-difluoro-5-(2-fluoropropan-2-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 134571305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).