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

C13H10BF5 — CID 140994036

IUPAC1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESCCB1C=CC(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C13H10BF5/c1-2-14-5-3-7(4-6-14)8-9(15)11(17)13(19)12(18)10(8)16/h3-7H,2H2,1H3
InChIKeyYQNKNYUZDIMKSU-UHFFFAOYSA-N
MW272.03 g/mol
LogP4.18
Rot. Bonds2

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

1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (PubChem CID 140994036) has the molecular formula C13H10BF5 and a molecular weight of 272.03 g/mol. Its IUPAC name is 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.

Molecular Properties

Compound Name1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
PubChem CID140994036
Molecular FormulaC13H10BF5
Molecular Weight272.03 g/mol
Exact Mass272.08
IUPAC Name1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine
SMILESCCB1C=CC(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C13H10BF5/c1-2-14-5-3-7(4-6-14)8-9(15)11(17)13(19)12(18)10(8)16/h3-7H,2H2,1H3
InChIKeyYQNKNYUZDIMKSU-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.03
LogP ≤ 54.18
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 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The IUPAC name of 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine (CID 140994036) is 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine.
What is the SMILES notation for 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The canonical SMILES for 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is CCB1C=CC(c2c(F)c(F)c(F)c(F)c2F)C=C1.
What is the InChIKey of 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
The InChIKey is YQNKNYUZDIMKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF5/c1-2-14-5-3-7(4-6-14)8-9(15)11(17)13(19)12(18)10(8)16/h3-7H,2H2,1H3.
What are the key properties of 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine?
1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine has a molecular weight of 272.03 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2,3,4,5,6-pentafluorophenyl)-4H-borinine is sourced from PubChem (CID 140994036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).