[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C25H15BF15N — CID 139097345

IUPAC[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[C@@H]1CCC[C@H](C)[NH+]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H15BF15N/c1-6-4-3-5-7(2)42(6)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h6-7,42H,3-5H2,1-2H3/t6-,7+
InChIKeyNCBZUMXABZPPLT-KNVOCYPGSA-N
MW625.18 g/mol
LogP4.59
Rot. Bonds4

About [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139097345) has the molecular formula C25H15BF15N and a molecular weight of 625.18 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139097345
Molecular FormulaC25H15BF15N
Molecular Weight625.18 g/mol
Exact Mass625.11
IUPAC Name[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[C@@H]1CCC[C@H](C)[NH+]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H15BF15N/c1-6-4-3-5-7(2)42(6)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h6-7,42H,3-5H2,1-2H3/t6-,7+
InChIKeyNCBZUMXABZPPLT-KNVOCYPGSA-N
XLogP4.59
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.18
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139097345) is [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is C[C@@H]1CCC[C@H](C)[NH+]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is NCBZUMXABZPPLT-KNVOCYPGSA-N. The full InChI is InChI=1S/C25H15BF15N/c1-6-4-3-5-7(2)42(6)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h6-7,42H,3-5H2,1-2H3/t6-,7+.
What are the key properties of [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 625.18 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139097345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).