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

C12H8BF5 — CID 140994069

IUPAC4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESCC1C=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C12H8BF5/c1-6-2-4-13(5-3-6)7-8(14)10(16)12(18)11(17)9(7)15/h2-6H,1H3
InChIKeyPPAMZFIWDRCLQJ-UHFFFAOYSA-N
MW258.00 g/mol
LogP2.92
Rot. Bonds1

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

4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (PubChem CID 140994069) has the molecular formula C12H8BF5 and a molecular weight of 258.00 g/mol. Its IUPAC name is 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.

Molecular Properties

Compound Name4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
PubChem CID140994069
Molecular FormulaC12H8BF5
Molecular Weight258.00 g/mol
Exact Mass258.06
IUPAC Name4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESCC1C=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C12H8BF5/c1-6-2-4-13(5-3-6)7-8(14)10(16)12(18)11(17)9(7)15/h2-6H,1H3
InChIKeyPPAMZFIWDRCLQJ-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.00
LogP ≤ 52.92
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-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The IUPAC name of 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (CID 140994069) is 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.
What is the SMILES notation for 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The canonical SMILES for 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is CC1C=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1.
What is the InChIKey of 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The InChIKey is PPAMZFIWDRCLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BF5/c1-6-2-4-13(5-3-6)7-8(14)10(16)12(18)11(17)9(7)15/h2-6H,1H3.
What are the key properties of 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine has a molecular weight of 258.00 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is sourced from PubChem (CID 140994069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).