bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide

C22H20BF10N — CID 139043128

IUPACbis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide
SMILESFc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)[C@H]2CCCC[C@@H]2[NH+]2CCCC2)c(F)c1F
InChIInChI=1S/C22H19BF10N/c24-13-11(14(25)18(29)21(32)17(13)28)23(12-15(26)19(30)22(33)20(31)16(12)27)9-5-1-2-6-10(9)34-7-3-4-8-34/h9-10,23H,1-8H2/q-1/p+1/t9-,10-/m0/s1
InChIKeyFYOKNPHTGQQLOG-UWVGGRQHSA-O
MW499.20 g/mol
LogP3.41
Rot. Bonds4

About bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide

bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide (PubChem CID 139043128) has the molecular formula C22H20BF10N and a molecular weight of 499.20 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide
PubChem CID139043128
Molecular FormulaC22H20BF10N
Molecular Weight499.20 g/mol
Exact Mass499.15
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide
SMILESFc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)[C@H]2CCCC[C@@H]2[NH+]2CCCC2)c(F)c1F
InChIInChI=1S/C22H19BF10N/c24-13-11(14(25)18(29)21(32)17(13)28)23(12-15(26)19(30)22(33)20(31)16(12)27)9-5-1-2-6-10(9)34-7-3-4-8-34/h9-10,23H,1-8H2/q-1/p+1/t9-,10-/m0/s1
InChIKeyFYOKNPHTGQQLOG-UWVGGRQHSA-O
XLogP3.41
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.20
LogP ≤ 53.41
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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Related Compounds

Tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ium-1-ylboranuide
CID 10886386
bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide
CID 139043120
bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide
CID 139043126
bis(2,3,4,5,6-pentafluorophenyl)-[(1R,2R)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide
CID 139109539
Dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 162740144
(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139108647
Cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139120957
Dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139120958
7-Propan-2-yl-7-azoniabicyclo[2.2.1]heptane;tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 168342796
7-Cyclohexyl-7-azoniabicyclo[2.2.1]heptane;tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 168342799
Bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide
CID 102136347
Bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ylcyclopentyl)boranuide
CID 102136348

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide (CID 139043128) is bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide is Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)[C@H]2CCCC[C@@H]2[NH+]2CCCC2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide?
The InChIKey is FYOKNPHTGQQLOG-UWVGGRQHSA-O. The full InChI is InChI=1S/C22H19BF10N/c24-13-11(14(25)18(29)21(32)17(13)28)23(12-15(26)19(30)22(33)20(31)16(12)27)9-5-1-2-6-10(9)34-7-3-4-8-34/h9-10,23H,1-8H2/q-1/p+1/t9-,10-/m0/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide has a molecular weight of 499.20 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-pyrrolidin-1-ium-1-ylcyclohexyl]boranuide is sourced from PubChem (CID 139043128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).