bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane

C16H8BF10N — CID 90716556

IUPACbis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane
SMILESFc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)N2CCCC2)c(F)c1F
InChIInChI=1S/C16H8BF10N/c18-7-5(8(19)12(23)15(26)11(7)22)17(28-3-1-2-4-28)6-9(20)13(24)16(27)14(25)10(6)21/h1-4H2
InChIKeyNAWUZTVFVAUAAV-UHFFFAOYSA-N
MW415.04 g/mol
LogP3.28
Rot. Bonds3

About bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane

bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane (PubChem CID 90716556) has the molecular formula C16H8BF10N and a molecular weight of 415.04 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane
PubChem CID90716556
Molecular FormulaC16H8BF10N
Molecular Weight415.04 g/mol
Exact Mass415.06
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane
SMILESFc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)N2CCCC2)c(F)c1F
InChIInChI=1S/C16H8BF10N/c18-7-5(8(19)12(23)15(26)11(7)22)17(28-3-1-2-4-28)6-9(20)13(24)16(27)14(25)10(6)21/h1-4H2
InChIKeyNAWUZTVFVAUAAV-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.04
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane (CID 90716556) is bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane is Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)N2CCCC2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane?
The InChIKey is NAWUZTVFVAUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BF10N/c18-7-5(8(19)12(23)15(26)11(7)22)17(28-3-1-2-4-28)6-9(20)13(24)16(27)14(25)10(6)21/h1-4H2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane?
bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane has a molecular weight of 415.04 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylborane is sourced from PubChem (CID 90716556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).