chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane

C21H22BClF5N — CID 132507174

IUPACchloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane
SMILESCC1(C)CCCC(C)(C)N1c1ccccc1B(Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H22BClF5N/c1-20(2)10-7-11-21(3,4)29(20)13-9-6-5-8-12(13)22(23)14-15(24)17(26)19(28)18(27)16(14)25/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyVUFLMWTYOGKQLH-UHFFFAOYSA-N
MW429.67 g/mol
LogP5.27
Rot. Bonds3

About chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane

chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane (PubChem CID 132507174) has the molecular formula C21H22BClF5N and a molecular weight of 429.67 g/mol. Its IUPAC name is chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane.

Molecular Properties

Compound Namechloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane
PubChem CID132507174
Molecular FormulaC21H22BClF5N
Molecular Weight429.67 g/mol
Exact Mass429.15
IUPAC Namechloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane
SMILESCC1(C)CCCC(C)(C)N1c1ccccc1B(Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H22BClF5N/c1-20(2)10-7-11-21(3,4)29(20)13-9-6-5-8-12(13)22(23)14-15(24)17(26)19(28)18(27)16(14)25/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyVUFLMWTYOGKQLH-UHFFFAOYSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

chloro-bis[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane
CID 132966148
sodium;hydride;2,2,6,6-tetramethyl-1-phenylpiperidine
CID 175329536
3-(2,2-dimethylpyrrolidin-1-yl)-2-fluoroaniline
CID 175186271
bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane
CID 164667596
diphenyl-[2-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]borane
CID 102024987
bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane
CID 139173015
2-(2,2-dimethylpyrrolidin-1-yl)-6-fluoroaniline
CID 63219611
2,2,6,6-tetramethyl-1-thiophen-2-ylpiperidine
CID 138708345
2,2,6,6-tetramethyl-1-(4-methylphenyl)piperidine
CID 11831278
chloro-[5-[chloro-(2,2,6,6-tetramethylpiperidin-1-yl)boranyl]thiophen-2-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)borane
CID 12973671
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
1-[4-(chloromethyl)-2-fluorophenyl]-2,2-dimethylpyrrolidine
CID 63219417

Frequently Asked Questions

What is the IUPAC name of chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane?
The IUPAC name of chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane (CID 132507174) is chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane.
What is the SMILES notation for chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane?
The canonical SMILES for chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane is CC1(C)CCCC(C)(C)N1c1ccccc1B(Cl)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane?
The InChIKey is VUFLMWTYOGKQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BClF5N/c1-20(2)10-7-11-21(3,4)29(20)13-9-6-5-8-12(13)22(23)14-15(24)17(26)19(28)18(27)16(14)25/h5-6,8-9H,7,10-11H2,1-4H3.
What are the key properties of chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane?
chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane has a molecular weight of 429.67 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane is sourced from PubChem (CID 132507174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).