(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride

C14H13BF9N3 — CID 164887261

IUPAC(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride
SMILESCC(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.FB(F)F.[F-]
InChIInChI=1S/C14H13F5N3.BF3.FH/c1-6(2)7-3-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19;2-1(3)4;/h5-7H,3-4H2,1-2H3;;1H/q+1;;/p-1/t7-;;/m1../s1
InChIKeyWMQXULNWQGUPFL-XCUBXKJBSA-M
MW405.07 g/mol
LogP0.88
Rot. Bonds2

About (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride

(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride (PubChem CID 164887261) has the molecular formula C14H13BF9N3 and a molecular weight of 405.07 g/mol. Its IUPAC name is (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride.

Molecular Properties

Compound Name(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride
PubChem CID164887261
Molecular FormulaC14H13BF9N3
Molecular Weight405.07 g/mol
Exact Mass405.11
IUPAC Name(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride
SMILESCC(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.FB(F)F.[F-]
InChIInChI=1S/C14H13F5N3.BF3.FH/c1-6(2)7-3-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19;2-1(3)4;/h5-7H,3-4H2,1-2H3;;1H/q+1;;/p-1/t7-;;/m1../s1
InChIKeyWMQXULNWQGUPFL-XCUBXKJBSA-M
XLogP0.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.07
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride?
The IUPAC name of (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride (CID 164887261) is (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride.
What is the SMILES notation for (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride?
The canonical SMILES for (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride is CC(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.FB(F)F.[F-].
What is the InChIKey of (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride?
The InChIKey is WMQXULNWQGUPFL-XCUBXKJBSA-M. The full InChI is InChI=1S/C14H13F5N3.BF3.FH/c1-6(2)7-3-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19;2-1(3)4;/h5-7H,3-4H2,1-2H3;;1H/q+1;;/p-1/t7-;;/m1../s1.
What are the key properties of (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride?
(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride has a molecular weight of 405.07 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;trifluoroborane;fluoride is sourced from PubChem (CID 164887261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).