2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane

C18H13BF10 — CID 100930305

IUPAC2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)C(C)CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13BF10/c1-5(2)6(3)4-19(7-9(20)13(24)17(28)14(25)10(7)21)8-11(22)15(26)18(29)16(27)12(8)23/h5-6H,4H2,1-3H3
InChIKeyRERPXXOPPAFHCD-UHFFFAOYSA-N
MW430.09 g/mol
LogP4.98
Rot. Bonds5

About 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane

2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 100930305) has the molecular formula C18H13BF10 and a molecular weight of 430.09 g/mol. Its IUPAC name is 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID100930305
Molecular FormulaC18H13BF10
Molecular Weight430.09 g/mol
Exact Mass430.10
IUPAC Name2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)C(C)CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13BF10/c1-5(2)6(3)4-19(7-9(20)13(24)17(28)14(25)10(7)21)8-11(22)15(26)18(29)16(27)12(8)23/h5-6H,4H2,1-3H3
InChIKeyRERPXXOPPAFHCD-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 54.98
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 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane (CID 100930305) is 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane is CC(C)C(C)CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is RERPXXOPPAFHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BF10/c1-5(2)6(3)4-19(7-9(20)13(24)17(28)14(25)10(7)21)8-11(22)15(26)18(29)16(27)12(8)23/h5-6H,4H2,1-3H3.
What are the key properties of 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 430.09 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 100930305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).