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

C13H10BF5 — CID 87245156

IUPAC4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine
SMILESCCC1=CCB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C13H10BF5/c1-2-7-3-5-14(6-4-7)8-9(15)11(17)13(19)12(18)10(8)16/h3-5H,2,6H2,1H3
InChIKeyRRNLOLWGNSIUGD-UHFFFAOYSA-N
MW272.03 g/mol
LogP3.53
Rot. Bonds2

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

4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine (PubChem CID 87245156) has the molecular formula C13H10BF5 and a molecular weight of 272.03 g/mol. Its IUPAC name is 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine.

Molecular Properties

Compound Name4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine
PubChem CID87245156
Molecular FormulaC13H10BF5
Molecular Weight272.03 g/mol
Exact Mass272.08
IUPAC Name4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine
SMILESCCC1=CCB(c2c(F)c(F)c(F)c(F)c2F)C=C1
InChIInChI=1S/C13H10BF5/c1-2-7-3-5-14(6-4-7)8-9(15)11(17)13(19)12(18)10(8)16/h3-5H,2,6H2,1H3
InChIKeyRRNLOLWGNSIUGD-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine?
The IUPAC name of 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine (CID 87245156) is 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine.
What is the SMILES notation for 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine?
The canonical SMILES for 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine is CCC1=CCB(c2c(F)c(F)c(F)c(F)c2F)C=C1.
What is the InChIKey of 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine?
The InChIKey is RRNLOLWGNSIUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF5/c1-2-7-3-5-14(6-4-7)8-9(15)11(17)13(19)12(18)10(8)16/h3-5H,2,6H2,1H3.
What are the key properties of 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine?
4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine has a molecular weight of 272.03 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2,3,4,5,6-pentafluorophenyl)-2H-borinine is sourced from PubChem (CID 87245156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).