4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine

C15H14BF5 — CID 140994056

IUPAC4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESCC(C)(C)C1C=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C15H14BF5/c1-15(2,3)8-4-6-16(7-5-8)9-10(17)12(19)14(21)13(20)11(9)18/h4-8H,1-3H3
InChIKeyHTOVYGSSZJGICB-UHFFFAOYSA-N
MW300.08 g/mol
LogP3.95
Rot. Bonds1

About 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine

4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (PubChem CID 140994056) has the molecular formula C15H14BF5 and a molecular weight of 300.08 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.

Molecular Properties

Compound Name4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
PubChem CID140994056
Molecular FormulaC15H14BF5
Molecular Weight300.08 g/mol
Exact Mass300.11
IUPAC Name4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESCC(C)(C)C1C=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C15H14BF5/c1-15(2,3)8-4-6-16(7-5-8)9-10(17)12(19)14(21)13(20)11(9)18/h4-8H,1-3H3
InChIKeyHTOVYGSSZJGICB-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 53.95
H-Bond Donors ≤ 50
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 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The IUPAC name of 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (CID 140994056) is 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.
What is the SMILES notation for 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The canonical SMILES for 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is CC(C)(C)C1C=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1.
What is the InChIKey of 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The InChIKey is HTOVYGSSZJGICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BF5/c1-15(2,3)8-4-6-16(7-5-8)9-10(17)12(19)14(21)13(20)11(9)18/h4-8H,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine has a molecular weight of 300.08 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is sourced from PubChem (CID 140994056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).