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

C11H6BF5 — CID 15551661

IUPAC3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole
SMILESCC1=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C11H6BF5/c1-5-2-3-12(4-5)6-7(13)9(15)11(17)10(16)8(6)14/h2-4H,1H3
InChIKeyBVHCNMOLLMHGFZ-UHFFFAOYSA-N
MW243.97 g/mol
LogP2.68
Rot. Bonds1

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

3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole (PubChem CID 15551661) has the molecular formula C11H6BF5 and a molecular weight of 243.97 g/mol. Its IUPAC name is 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole.

Molecular Properties

Compound Name3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole
PubChem CID15551661
Molecular FormulaC11H6BF5
Molecular Weight243.97 g/mol
Exact Mass244.05
IUPAC Name3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole
SMILESCC1=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C11H6BF5/c1-5-2-3-12(4-5)6-7(13)9(15)11(17)10(16)8(6)14/h2-4H,1H3
InChIKeyBVHCNMOLLMHGFZ-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.97
LogP ≤ 52.68
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 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole?
The IUPAC name of 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole (CID 15551661) is 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole.
What is the SMILES notation for 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole?
The canonical SMILES for 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole is CC1=CB(c2c(F)c(F)c(F)c(F)c2F)C=C1.
What is the InChIKey of 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole?
The InChIKey is BVHCNMOLLMHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BF5/c1-5-2-3-12(4-5)6-7(13)9(15)11(17)10(16)8(6)14/h2-4H,1H3.
What are the key properties of 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole?
3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole has a molecular weight of 243.97 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)borole is sourced from PubChem (CID 15551661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).