[3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane

C25H3BF20N6 — CID 174150712

IUPAC[3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane
SMILESCC(F)(F)c1nn(B(n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C25H3BF20N6/c1-23(39,40)20-2-5(27)8(30)11(33)14(36)17(2)50(47-20)26(51-18-3(21(48-51)24(41,42)43)6(28)9(31)12(34)15(18)37)52-19-4(22(49-52)25(44,45)46)7(29)10(32)13(35)16(19)38/h1H3
InChIKeyGHHYBJPVVLPOCP-UHFFFAOYSA-N
MW778.11 g/mol
LogP8.48
Rot. Bonds4

About [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane

[3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane (PubChem CID 174150712) has the molecular formula C25H3BF20N6 and a molecular weight of 778.11 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane
PubChem CID174150712
Molecular FormulaC25H3BF20N6
Molecular Weight778.11 g/mol
Exact Mass778.02
IUPAC Name[3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane
SMILESCC(F)(F)c1nn(B(n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C25H3BF20N6/c1-23(39,40)20-2-5(27)8(30)11(33)14(36)17(2)50(47-20)26(51-18-3(21(48-51)24(41,42)43)6(28)9(31)12(34)15(18)37)52-19-4(22(49-52)25(44,45)46)7(29)10(32)13(35)16(19)38/h1H3
InChIKeyGHHYBJPVVLPOCP-UHFFFAOYSA-N
XLogP8.48
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.11
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane?
The IUPAC name of [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane (CID 174150712) is [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane.
What is the SMILES notation for [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane?
The canonical SMILES for [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane is CC(F)(F)c1nn(B(n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane?
The InChIKey is GHHYBJPVVLPOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H3BF20N6/c1-23(39,40)20-2-5(27)8(30)11(33)14(36)17(2)50(47-20)26(51-18-3(21(48-51)24(41,42)43)6(28)9(31)12(34)15(18)37)52-19-4(22(49-52)25(44,45)46)7(29)10(32)13(35)16(19)38/h1H3.
What are the key properties of [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane?
[3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane has a molecular weight of 778.11 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane is sourced from PubChem (CID 174150712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).