2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C24H14BF15N- — CID 15466118

IUPAC2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)NCC[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14BF15N/c1-24(2,3)41-5-4-25(6-9(26)15(32)21(38)16(33)10(6)27,7-11(28)17(34)22(39)18(35)12(7)29)8-13(30)19(36)23(40)20(37)14(8)31/h41H,4-5H2,1-3H3/q-1
InChIKeyUHRLAPOJIATUDW-UHFFFAOYSA-N
MW612.17 g/mol
LogP5.63
Rot. Bonds6

About 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 15466118) has the molecular formula C24H14BF15N- and a molecular weight of 612.17 g/mol. Its IUPAC name is 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID15466118
Molecular FormulaC24H14BF15N-
Molecular Weight612.17 g/mol
Exact Mass612.10
IUPAC Name2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)NCC[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14BF15N/c1-24(2,3)41-5-4-25(6-9(26)15(32)21(38)16(33)10(6)27,7-11(28)17(34)22(39)18(35)12(7)29)8-13(30)19(36)23(40)20(37)14(8)31/h41H,4-5H2,1-3H3/q-1
InChIKeyUHRLAPOJIATUDW-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.17
LogP ≤ 55.63
H-Bond Donors ≤ 51
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'}

Analyze 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)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 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 15466118) is 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)NCC[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is UHRLAPOJIATUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BF15N/c1-24(2,3)41-5-4-25(6-9(26)15(32)21(38)16(33)10(6)27,7-11(28)17(34)22(39)18(35)12(7)29)8-13(30)19(36)23(40)20(37)14(8)31/h41H,4-5H2,1-3H3/q-1.
What are the key properties of 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 612.17 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 15466118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).