bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide

C22H20BF10N — CID 102136347

IUPACbis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide
SMILESFc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)C2CCCC2[NH+]2CCCCC2)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)9-5-4-6-10(9)34-7-2-1-3-8-34/h9-10,23H,1-8H2/q-1/p+1
InChIKeyZLTPIWYXJKXGIH-UHFFFAOYSA-O
MW499.20 g/mol
LogP3.41
Rot. Bonds4

About bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide

bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide (PubChem CID 102136347) 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)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide
PubChem CID102136347
Molecular FormulaC22H20BF10N
Molecular Weight499.20 g/mol
Exact Mass499.15
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide
SMILESFc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)C2CCCC2[NH+]2CCCCC2)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)9-5-4-6-10(9)34-7-2-1-3-8-34/h9-10,23H,1-8H2/q-1/p+1
InChIKeyZLTPIWYXJKXGIH-UHFFFAOYSA-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

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)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide
CID 139109542
(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139108647
(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium
CID 134964432
N-(2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanylidene)hydroxylamine
CID 42649082
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methanethiol
CID 11860483
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
(2,3,4,5,6-pentafluorophenyl) 3-fluorocyclohexane-1-carboxylate
CID 22123765
[(Z)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139106173
1-cycloheptyl-1,2,2-tricyclohexylhydrazine
CID 139397453
[(1R,2S,5S,9S)-2-piperidin-1-ium-1-yl-9-bicyclo[3.3.1]nonanyl] acetate
CID 11872182
1-cyclooctyl-4-methylpiperazine-1,4-diium
CID 6938601

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide (CID 102136347) is bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide is Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)C2CCCC2[NH+]2CCCCC2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide?
The InChIKey is ZLTPIWYXJKXGIH-UHFFFAOYSA-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)9-5-4-6-10(9)34-7-2-1-3-8-34/h9-10,23H,1-8H2/q-1/p+1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylcyclopentyl)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)-(2-piperidin-1-ium-1-ylcyclopentyl)boranuide is sourced from PubChem (CID 102136347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).