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

C23H22BF10N — CID 139043126

IUPACbis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-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+]2CCCCC2)c(F)c1F
InChIInChI=1S/C23H21BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35-8-4-1-5-9-35/h10-11,24H,1-9H2/q-1/p+1/t10-,11-/m0/s1
InChIKeyWWZRNKINNMIWDK-QWRGUYRKSA-O
MW513.23 g/mol
LogP3.80
Rot. Bonds4

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

bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide (PubChem CID 139043126) has the molecular formula C23H22BF10N and a molecular weight of 513.23 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide
PubChem CID139043126
Molecular FormulaC23H22BF10N
Molecular Weight513.23 g/mol
Exact Mass513.17
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-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+]2CCCCC2)c(F)c1F
InChIInChI=1S/C23H21BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35-8-4-1-5-9-35/h10-11,24H,1-9H2/q-1/p+1/t10-,11-/m0/s1
InChIKeyWWZRNKINNMIWDK-QWRGUYRKSA-O
XLogP3.80
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.23
LogP ≤ 53.80
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'}

Analyze bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide (CID 139043126) is bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-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+]2CCCCC2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
The InChIKey is WWZRNKINNMIWDK-QWRGUYRKSA-O. The full InChI is InChI=1S/C23H21BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35-8-4-1-5-9-35/h10-11,24H,1-9H2/q-1/p+1/t10-,11-/m0/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide has a molecular weight of 513.23 g/mol, XLogP of 3.80, 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-piperidin-1-ium-1-ylcyclohexyl]boranuide is sourced from PubChem (CID 139043126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).