tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium

C31H13BF23N — CID 162740141

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium
SMILESFC(F)(F)C[NH+]1CCCCC1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C7H12F3N/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;8-7(9,10)6-11-4-2-1-3-5-11/h;1-6H2/q-1;/p+1
InChIKeyRTPIMWLWURBMJQ-UHFFFAOYSA-O
MW847.22 g/mol
LogP6.46
Rot. Bonds5

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium (PubChem CID 162740141) has the molecular formula C31H13BF23N and a molecular weight of 847.22 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium
PubChem CID162740141
Molecular FormulaC31H13BF23N
Molecular Weight847.22 g/mol
Exact Mass847.08
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium
SMILESFC(F)(F)C[NH+]1CCCCC1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C7H12F3N/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;8-7(9,10)6-11-4-2-1-3-5-11/h;1-6H2/q-1;/p+1
InChIKeyRTPIMWLWURBMJQ-UHFFFAOYSA-O
XLogP6.46
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.22
LogP ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium (CID 162740141) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium is FC(F)(F)C[NH+]1CCCCC1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium?
The InChIKey is RTPIMWLWURBMJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C7H12F3N/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;8-7(9,10)6-11-4-2-1-3-5-11/h;1-6H2/q-1;/p+1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium has a molecular weight of 847.22 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1-(2,2,2-trifluoroethyl)piperidin-1-ium is sourced from PubChem (CID 162740141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).